GENERAL INFO
Title:
TS_GH
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/304906
Program:
Gaussian 16 ES64L-G16RevC.01
Author:
DeSnoo, William
Formula:
C112H95F14N3O8P2S2
Calculation type:
Single point Minimum
Method(s):
RB3LYP
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
MOLECULAR INFO
Charge / Multiplicity:
0 1
JOB
|
Energies
Energy
Value
Units
SCF Done:
-7963.58772664
Eh
Zero-point correction
1.832850
Eh
Thermal correction to Energy
1.958495
Eh
Thermal correction to Enthalpy
1.959440
Eh
Thermal correction to Gibbs Free Energy
1.668982
Eh
Sum of electronic and zero-point Energies
-7961.754877
Eh
Sum of electronic and thermal Energies
-7961.629231
Eh
Sum of electronic and thermal Enthalpies
-7961.628287
Eh
Sum of electronic and thermal Free Energies
-7961.918745
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-145.9743
7.4853
12.9255
16.3640
17.5002
19.0316
20.8228
24.1966
25.5920
28.8644
31.9868
33.1320
33.6979
35.0174
36.3977
38.1441
39.8261
40.3136
42.4801
44.2412
45.4294
48.8063
51.0731
51.6970
53.7254
54.8293
57.9286
59.3264
62.2669
64.3163
65.1533
66.9877
69.7646
71.7674
73.8178
74.6981
77.0931
78.2664
79.3607
80.6083
81.9468
82.9190
87.0555
89.9504
91.6824
95.1055
95.7750
99.3331
100.3732
106.2242
109.4924
110.4270
113.6267
115.1109
117.5940
118.9775
120.8755
124.0377
126.9586
129.3844
129.7419
132.0899
137.8937
142.3053
146.4779
147.9178
149.4182
151.5634
158.9442
159.8193
161.0747
164.6942
169.8839
176.4814
181.4585
183.8221
188.0532
189.4599
192.1992
201.0580
201.3042
202.3070
209.6041
216.4251
216.9964
218.6780
220.8473
222.1685
225.4273
227.1539
229.4878
234.8001
236.7714
239.3166
239.6532
241.7991
243.1131
245.0297
245.4429
250.7896
252.1828
252.8425
259.1136
260.5630
265.5107
269.8371
274.6752
278.4006
278.5455
281.0011
282.6929
285.7724
287.4368
291.1703
293.8795
294.6026
295.3556
295.5401
296.2805
299.2311
303.8553
307.1958
308.8990
315.3067
317.8384
318.5403
321.3085
323.8993
325.0172
326.2203
327.6215
329.3254
331.2183
333.8649
337.0291
338.0240
338.8291
340.7989
341.4808
341.7695
343.6252
346.9725
351.5597
354.7413
358.4500
361.1210
362.1327
362.2149
363.2634
365.5603
366.4428
367.6064
371.1806
373.3809
375.9572
385.0051
387.1319
387.3365
387.5239
388.6871
388.7413
392.3318
394.8091
402.0467
405.0674
407.7553
409.0478
413.8573
421.6930
422.3777
423.0096
425.9240
428.0338
428.2086
429.2319
431.8709
434.7622
436.3004
438.8740
440.2799
443.5767
444.0127
447.4240
448.8598
450.3750
458.8475
459.1004
461.9952
464.6371
468.1845
469.4432
472.3125
473.3950
480.4268
485.0343
486.6272
488.3730
491.7727
510.3308
517.0884
522.1959
522.9539
527.4561
527.5669
530.5533
531.2463
532.9620
534.3408
536.1711
542.0937
546.8906
547.5329
548.4507
550.0975
552.6059
560.7559
563.2533
566.0112
567.8603
568.0805
572.2393
574.1642
578.4310
578.7586
587.1843
590.3049
591.0971
593.2430
596.4368
614.8954
615.6243
616.5707
618.5572
619.3805
620.2599
623.2133
626.7077
638.4877
640.2571
643.8192
647.6510
648.2265
649.0086
654.6548
657.7804
661.6589
670.2544
672.2141
676.1823
677.9912
681.8047
686.0862
689.3233
705.1492
705.9884
706.7390
710.4961
712.9163
713.7326
718.4486
720.1161
721.7209
740.3700
747.1286
747.6025
748.0449
755.8381
758.5902
759.6135
764.5808
770.3199
772.0877
772.3091
773.5222
774.1109
774.6756
778.6606
785.0700
785.4755
785.8143
788.8408
793.5581
807.2903
809.9403
811.6397
817.0749
819.4783
825.6773
826.5981
836.7124
839.9267
847.9513
850.9344
856.5170
857.7576
858.1055
860.2989
861.1593
861.7853
862.8846
865.9729
866.6655
867.2174
872.0869
872.7802
878.5777
880.4839
881.2805
884.9375
886.6717
889.7862
891.5791
892.2824
893.4339
896.5440
900.1117
903.0800
906.1547
907.0064
913.5533
929.7950
930.4417
934.7755
935.8727
936.2849
936.6454
938.0056
939.6622
940.1552
941.1954
941.5999
942.7699
945.7974
946.1101
947.5078
950.1574
958.2391
958.3645
962.3675
964.6939
972.2588
972.5518
973.8034
981.7094
983.1875
990.3577
992.2062
992.6285
993.5253
995.8100
996.8838
997.5440
999.3025
1000.1801
1001.3266
1004.2864
1009.0326
1009.1001
1009.6322
1014.4192
1019.1938
1020.0072
1023.3374
1024.2088
1024.3916
1025.2179
1025.5717
1031.8428
1032.3013
1033.4682
1036.3647
1037.4614
1038.9612
1040.6733
1041.3140
1043.0888
1043.8102
1044.4951
1044.7414
1045.2451
1048.3898
1050.8894
1056.7578
1056.8851
1057.1887
1060.2402
1060.7894
1069.6252
1081.1672
1081.5911
1090.7273
1098.8216
1102.3850
1102.7702
1106.4531
1117.5282
1118.9033
1135.8645
1136.2515
1137.0630
1137.1144
1143.4876
1148.1844
1149.4672
1149.9726
1150.6760
1152.2466
1152.7937
1153.1902
1153.9604
1165.6949
1165.7373
1168.8004
1169.1073
1170.7375
1172.6778
1174.9564
1180.7111
1183.3826
1198.6227
1198.9387
1212.9878
1214.4672
1215.1373
1216.5267
1218.1154
1220.4688
1220.8076
1225.3026
1226.7031
1227.5722
1229.2605
1229.4546
1229.8255
1230.5600
1230.9227
1231.3889
1232.3949
1232.5177
1233.7674
1234.5259
1235.4079
1235.9051
1248.3260
1253.0539
1260.5096
1269.6141
1273.0867
1275.5326
1277.2955
1278.5158
1279.4672
1282.5813
1285.8194
1287.8790
1293.1951
1293.8346
1294.2267
1294.7184
1294.7956
1302.4575
1303.2454
1303.5034
1303.8454
1316.6916
1325.8501
1326.8013
1327.9817
1328.2157
1328.8011
1330.4888
1331.6042
1334.8773
1335.1431
1337.7043
1342.4812
1342.8574
1344.9105
1345.1143
1345.4690
1347.8962
1360.1002
1365.2556
1367.7241
1367.9264
1373.2871
1377.7037
1378.9894
1379.6453
1380.3256
1381.8777
1384.2650
1385.7612
1387.2746
1387.9150
1389.4527
1393.6203
1400.5087
1409.2917
1409.8075
1410.0631
1410.4857
1411.5255
1411.7510
1413.4955
1413.6388
1415.8883
1416.5420
1418.8850
1419.5507
1420.6988
1434.2149
1437.3042
1437.7335
1438.8568
1439.9709
1440.1292
1440.6542
1441.8088
1444.4363
1444.9124
1445.4328
1450.3462
1451.2488
1451.5698
1452.3166
1452.5188
1453.4537
1454.8194
1454.9896
1455.1010
1455.2308
1455.7205
1457.2625
1458.8441
1460.2658
1462.8964
1463.2619
1463.4106
1464.8180
1466.1737
1468.9614
1469.4979
1471.0840
1471.3264
1471.7392
1474.1373
1474.3686
1474.5187
1475.7326
1475.9642
1476.9820
1477.8319
1478.5104
1480.9925
1481.6072
1483.5623
1484.0483
1486.3180
1486.9947
1487.3350
1488.9064
1490.1327
1495.5292
1500.5248
1501.9030
1522.6233
1523.8583
1536.9121
1537.4005
1541.7110
1542.8401
1544.6275
1544.7590
1552.1510
1553.3529
1553.5146
1554.1302
1571.8225
1578.4724
1579.4140
1608.2031
1608.8502
1610.5342
1611.3608
1620.1050
1621.7737
1625.9800
1626.6625
1642.6010
1644.4576
1652.7779
1654.6623
1656.0901
1657.8915
1668.0602
1669.7650
1669.7957
1670.3470
1676.0721
1676.1470
1678.7543
1679.0202
1685.1399
1685.4907
1714.2816
1714.5159
3020.0393
3022.0413
3023.4976
3024.2165
3024.8579
3025.3745
3028.3325
3030.2614
3030.6134
3032.7082
3034.0500
3038.2435
3043.5189
3043.6316
3043.6425
3046.2633
3056.7449
3059.7757
3067.6041
3081.1307
3087.1727
3090.3892
3097.3884
3100.9472
3102.5945
3103.4750
3104.6339
3104.6656
3104.8574
3104.9114
3106.0759
3108.0135
3109.0069
3109.6684
3110.4655
3112.3578
3114.7599
3115.6847
3115.8619
3115.9702
3117.8032
3118.0416
3128.2769
3128.8500
3131.1029
3131.3195
3131.9271
3132.1034
3134.6453
3138.8273
3140.1910
3143.5071
3159.0762
3163.0948
3166.7810
3167.0242
3171.5021
3176.8559
3177.6372
3178.1865
3178.4578
3178.9308
3179.1510
3186.1820
3188.6697
3188.9036
3190.2220
3190.7489
3191.4373
3191.9726
3192.6517
3193.0052
3194.1079
3195.8935
3201.6958
3202.0327
3203.6225
3204.0190
3204.9992
3208.4090
3209.7852
3211.4829
3214.6292
3215.7388
3216.8262
3216.9239
3226.5483
3235.7868
3240.3662
3241.4563
3241.5629
3247.3502
3248.6827
3249.1623
3250.0443
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-3.0168
10.6945
2.6492
11.4233
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-795.9701
-711.4461
-864.5842
-22.8841
23.3795
23.7646
Report data
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