Gaussian 16 11-Jun-2019 Gaussian 16 25-Dec-2016 ES64L-G16RevA.03 36 36 87 87 414 (6D, 7F) 6-31G(d,p) 102 C1[X(C14H13N3O5S)] RB3LYP 6-31G(d,p) SP #B3LYP/6-31G(d,p) SCF=Tight Pop=(ESP,Dipole,Regular) Iop(6/33=2) Iop(6/42=6) Iop(6/50=1) gfinput 322.23189999999977 0 1 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g16 Output=mol.log NProcShared=16 Mem=16Gb #B3LYP/6-31G(d,p) SCF=Tight Pop=(ESP,Dipole,Regular) Iop(6/33=2) Iop(6 1/38=1,172=1/1 2/12=2,17=6,18=5,40=1/2 3/5=1,6=6,7=101,11=2,24=10,25=1,30=1,74=-5/1,2,3 4//1 5/5=2,32=2,38=5/2 6/15=24,28=1,33=2,42=6,50=1/1,2 99/5=1,9=1/99 partial charges 414 A 414 A 759 414 1945.8861718136 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 322.23189999999977 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278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 1 S 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5XX|5YY|5ZZ|5XY|5XZ|5YZ|2 O 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4XX|4YY|4ZZ|4XY|4XZ|4YZ|3 O 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4XX|4YY|4ZZ|4XY|4XZ|4YZ|4 O 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4XX|4YY|4ZZ|4XY|4XZ|4YZ|5 O 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4XX|4YY|4ZZ|4XY|4XZ|4YZ|6 O 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4XX|4YY|4ZZ|4XY|4XZ|4YZ|7 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4XX|4YY|4ZZ|4XY|4XZ|4YZ|8 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4XX|4YY|4ZZ|4XY|4XZ|4YZ|9 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4XX|4YY|4ZZ|4XY|4XZ|4YZ|10 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4XX|4YY|4ZZ|4XY|4XZ|4YZ|11 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4XX|4YY|4ZZ|4XY|4XZ|4YZ|12 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4XX|4YY|4ZZ|4XY|4XZ|4YZ|13 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4XX|4YY|4ZZ|4XY|4XZ|4YZ|14 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4XX|4YY|4ZZ|4XY|4XZ|4YZ|15 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4XX|4YY|4ZZ|4XY|4XZ|4YZ|16 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4XX|4YY|4ZZ|4XY|4XZ|4YZ|17 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4XX|4YY|4ZZ|4XY|4XZ|4YZ|18 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4XX|4YY|4ZZ|4XY|4XZ|4YZ|19 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4XX|4YY|4ZZ|4XY|4XZ|4YZ|20 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4XX|4YY|4ZZ|4XY|4XZ|4YZ|21 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4XX|4YY|4ZZ|4XY|4XZ|4YZ|22 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4XX|4YY|4ZZ|4XY|4XZ|4YZ|23 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4XX|4YY|4ZZ|4XY|4XZ|4YZ|24 H 1S|2S|3PX|3PY|3PZ|25 H 1S|2S|3PX|3PY|3PZ|26 H 1S|2S|3PX|3PY|3PZ|27 H 1S|2S|3PX|3PY|3PZ|28 H 1S|2S|3PX|3PY|3PZ|29 H 1S|2S|3PX|3PY|3PZ|30 H 1S|2S|3PX|3PY|3PZ|31 H 1S|2S|3PX|3PY|3PZ|32 H 1S|2S|3PX|3PY|3PZ|33 H 1S|2S|3PX|3PY|3PZ|34 H 1S|2S|3PX|3PY|3PZ|35 H 1S|2S|3PX|3PY|3PZ|36 H 1S|2S|3PX|3PY|3PZ 1.99860 1.98859 1.98854 1.98821 1.98856 1.35295 0.93321 0.84342 0.86416 -0.11395 0.15429 0.17132 0.10619 0.04298 0.04880 0.09131 0.09358 0.10121 0.13530 1.99261 0.92527 1.00568 0.93412 0.90833 1.01246 0.66151 0.54315 0.50703 -0.01017 -0.00016 0.00318 0.00417 0.00549 0.00813 1.99261 0.92000 1.00551 1.00130 0.84377 1.04420 0.66598 0.64005 0.41849 -0.01141 -0.01048 0.01040 0.00146 0.00802 0.00831 1.99243 0.90454 1.08320 0.88970 0.90005 1.05177 0.63442 0.57081 0.45639 -0.01245 -0.00932 -0.00052 0.00163 0.00626 0.00842 1.99275 0.92376 1.09806 0.84973 0.88566 1.07256 0.61797 0.46199 0.49432 -0.01159 -0.00000 -0.00299 0.00696 0.00635 0.01033 1.99275 0.92424 1.05751 0.90963 0.86546 1.07303 0.57951 0.51625 0.47504 -0.00905 -0.00509 -0.00125 0.00747 0.00864 0.00847 1.99180 0.77271 0.79380 0.79433 0.92626 0.94087 0.44019 0.45440 0.60133 0.00394 -0.00230 -0.01989 0.00769 0.00601 0.00374 1.99162 0.76051 0.81392 0.92631 0.82753 0.91720 0.37091 0.59793 0.41722 0.00188 -0.02002 -0.00840 0.00665 0.00900 0.00310 1.99198 0.82068 0.84600 0.77337 0.77350 0.61498 0.23734 0.23300 0.22565 0.01994 0.00675 0.00792 0.02703 0.02692 0.02456 1.99207 0.70179 0.66033 0.66896 0.75865 0.56544 0.22083 0.40316 0.24837 0.00575 -0.01763 0.00003 0.00492 0.00910 0.00679 1.99195 0.72321 0.67253 0.68483 0.68991 0.39639 0.02565 0.25888 0.23261 0.00810 -0.01040 -0.01044 0.01187 0.01564 0.00603 1.99198 0.71814 0.74610 0.59201 0.72908 0.51909 0.21052 0.32822 0.24418 -0.00204 -0.01860 -0.00393 0.00617 0.01160 0.00456 1.99198 0.71665 0.74223 0.60121 0.72685 0.51471 0.19293 0.35819 0.23808 -0.00231 -0.01962 -0.00404 0.00716 0.01066 0.00555 1.99192 0.72273 0.67165 0.61583 0.76685 0.37666 0.06353 0.30057 0.14070 0.00557 -0.01822 -0.00060 0.01205 0.01362 0.00739 1.99192 0.71063 0.73890 0.62269 0.72664 0.50234 0.19046 0.36872 0.24326 -0.00178 -0.01917 -0.00442 0.00588 0.01080 0.00472 1.99189 0.70779 0.74199 0.63378 0.71423 0.49876 0.23989 0.38372 0.22335 -0.00141 -0.01843 -0.00466 0.00570 0.01130 0.00429 1.99192 0.70937 0.75582 0.66873 0.66827 0.50610 0.18399 0.32710 0.29925 0.00050 -0.01384 -0.01233 0.00855 0.00909 0.00475 1.99189 0.70822 0.75454 0.66905 0.66727 0.50211 0.22460 0.30769 0.30847 0.00061 -0.01344 -0.01277 0.00861 0.00929 0.00487 1.99179 0.71715 0.64230 0.71991 0.72753 0.42253 0.02595 0.24371 0.23762 0.01012 -0.00928 -0.00840 0.00918 0.00893 0.00616 1.99196 0.71758 0.76968 0.64722 0.65829 0.51796 0.19079 0.30549 0.30625 -0.00009 -0.01305 -0.01271 0.00893 0.00966 0.00485 1.99196 0.71730 0.76437 0.65402 0.65906 0.50907 0.18631 0.31012 0.30342 -0.00033 -0.01361 -0.01246 0.00969 0.00940 0.00485 1.99198 0.72870 0.71179 0.55212 0.69670 0.29660 0.10304 0.22932 0.05584 -0.00155 -0.01822 0.01050 0.01117 0.03779 0.02245 1.99197 0.68582 0.69508 0.72522 0.72116 0.63205 0.28003 0.36113 0.32362 -0.00624 -0.00917 -0.00750 0.00676 0.00399 0.00395 0.51060 0.18021 0.00593 0.00828 0.01128 0.51966 0.18751 0.00555 0.00715 0.01276 0.53164 0.31156 0.00380 0.00251 0.00680 0.53000 0.31364 0.00358 0.00419 0.00565 0.52474 0.30555 0.00421 0.00430 0.00583 0.53701 0.35402 0.00345 0.00294 0.00658 0.52793 0.30324 0.00369 0.00538 0.00488 0.53726 0.35515 0.00359 0.00426 0.00516 0.52941 0.31386 0.00448 0.00389 0.00488 0.52970 0.31806 0.00374 0.00509 0.00449 0.52831 0.33875 0.00222 0.00279 0.00711 0.52191 0.31382 0.00387 0.00587 0.00252 0.52350 0.30416 0.00301 0.00513 0.00377 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 S O O O O O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H 1.222736 -0.500815 -0.538231 -0.477336 -0.405844 -0.402605 -0.714871 -0.615352 0.370381 -0.228544 0.303258 -0.077080 -0.080247 0.329736 -0.091593 -0.132196 -0.107272 -0.130993 0.254832 -0.102819 -0.093160 0.571751 -0.407882 0.283697 0.267372 0.143678 0.142936 0.155358 0.096000 0.154881 0.094570 0.143491 0.138918 0.120820 0.152000 0.160425 -0.00000 11.0455 -2.1072 -4.5729 12.1390 -149.8849 -147.4197 -135.5963 -1.4920 -19.5320 3.9960 -5.5846 -3.1194 8.7040 -1.4920 -19.5320 3.9960 718.2271 -17.9473 -10.2394 -3.7448 65.9231 -125.8710 -4.4669 -1.5300 -4.0343 10.0928 -17034.5955 -1158.8671 -719.3694 -542.2825 -646.9030 -4.5002 17.8426 -58.6504 1.1684 -2918.2827 -2796.4365 -319.5332 75.0796 -39.1259 46.1241 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-ART ANDREA 2019-06-11T00:00:00.000 0 partial charges 0 1 Version=ES64L-G16RevA.03 State=1-A HF=-1479.7598013 RMSD=4.364e-09 Dipole=-3.6272092,3.1042755,-0.1250233 Quadrupole=-0.180444,6.0709755,-5.8905314,-6.4231205,-10.5543284,8.0459044 PG=C01 [X(C14H13N3O5S1)] 0 -1.270285 5.058325 -3.358233 0 -0.467886 5.994538 -2.55627 0 -0.651885 4.439826 -4.539058 0 -7.34649 6.363168 -6.415411 0 0.999355 -0.586192 1.179239 0 2.340747 -0.589049 -0.534288 0 -1.855248 3.77272 -2.381823 0 -6.391441 7.722568 -4.826492 0 1.34405 -0.173368 0.066508 0 -2.808444 5.827302 -3.794808 0 -1.007662 2.819493 -1.7843 0 -3.624107 5.234335 -4.763527 0 -3.17271 7.03211 -3.186178 0 -5.205258 7.050165 -4.517088 0 -4.821714 5.83831 -5.125387 0 -4.367479 7.636327 -3.548501 0 0.123677 2.30343 -2.444566 0 -1.353333 2.331988 -0.509393 0 0.534686 0.854728 -0.568403 0 0.896403 1.328385 -1.831001 0 -0.590741 1.346439 0.096581 0 -7.377048 7.382047 -5.734619 0 -8.493623 8.402194 -5.839756 0 -2.587821 4.115975 -1.765239 0 -6.537729 8.587466 -4.322611 0 -3.325069 4.306543 -5.2385 0 -2.527142 7.488317 -2.444959 0 -5.461471 5.392053 -5.87147 0 -4.655971 8.573126 -3.081756 0 0.386153 2.659501 -3.431792 0 -2.223448 2.729098 0.003508 0 1.769901 0.923893 -2.325688 0 -0.849553 0.965575 1.075902 0 -8.771607 8.815723 -4.866788 0 -8.172645 9.231111 -6.480005 0 -9.360951 7.926029 -6.296486