GENERAL INFO
Title:
000067034
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/39024
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 18 H 16 N 4 O 7 S 2
Calculation type:
Geometry optimization Minimum
Method(s):
RPBEPBE
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
0 1
Full point group
Full point group
C1
NOp
1
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2234.96455034
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
4.1822
-1.6390
-2.5511
5.1658
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-142.8528
-209.4517
-201.6157
-29.5829
3.4259
5.6618
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2234.96456627
Eh
Zero-point correction
0.322938
Eh
Thermal correction to Energy
0.353806
Eh
Thermal correction to Enthalpy
0.354750
Eh
Thermal correction to Gibbs Free Energy
0.259954
Eh
Sum of electronic and zero-point Energies
-2234.641629
Eh
Sum of electronic and thermal Energies
-2234.610760
Eh
Sum of electronic and thermal Enthalpies
-2234.609816
Eh
Sum of electronic and thermal Free Energies
-2234.704612
Eh
IR spectrum
Selected frequency:
.... select ....
Base
15.8712
26.9667
36.9805
41.0239
46.4177
49.9109
69.2332
87.9806
89.7746
94.5283
105.2108
109.4772
132.7602
138.1042
150.1757
158.8139
170.1283
176.0261
179.3006
189.6351
213.3672
223.3138
225.5655
243.4057
250.6617
264.2688
272.1022
276.5931
303.7073
315.4367
317.6192
322.4755
330.2591
344.7541
349.6455
376.1996
399.9002
414.5509
424.3437
459.7560
464.9215
468.4250
482.0199
484.4666
513.2819
516.6429
528.7627
533.1854
536.5137
555.0878
583.3694
591.9353
600.2799
604.9486
649.7572
654.2781
666.4057
682.0500
741.3159
760.9492
765.3705
766.3540
809.0489
822.9162
827.8160
835.4314
842.3165
853.8281
856.8722
906.3122
914.9650
925.9414
931.5235
942.9387
944.3116
951.6963
953.6558
960.3574
977.9577
992.0924
994.2856
1009.6377
1045.4077
1047.0575
1047.5198
1048.1935
1077.3455
1096.9471
1124.4070
1169.6090
1189.3022
1190.6745
1203.7501
1217.4900
1254.5375
1267.4738
1287.6446
1326.6661
1339.5097
1347.9964
1377.2646
1386.4359
1397.5418
1416.6992
1426.7686
1436.9315
1458.9225
1472.5666
1478.3529
1493.0671
1498.1916
1517.1704
1544.5503
1554.5124
1590.9779
1614.7979
1621.6995
1633.9017
1649.9657
2991.2788
3083.3202
3109.6257
3134.1657
3153.6287
3159.8369
3163.3747
3169.4002
3172.4673
3180.5154
3186.3591
3408.9824
3474.8489
3477.2145
3547.5893
3688.3676
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-3.8027
-2.0362
2.8437
5.1666
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-153.0416
-198.6211
-201.0472
39.7213
-0.7544
-5.8911
Report data
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