GENERAL INFO
Title:
000067109
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/38935
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 15 H 16 N 2 O 9 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:
-2161.71255454
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.0075
15.1284
0.0011
15.1284
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-188.2921
-149.3928
-188.5169
0.0212
12.1936
-0.0038
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2161.71261205
Eh
Zero-point correction
0.304144
Eh
Thermal correction to Energy
0.334070
Eh
Thermal correction to Enthalpy
0.335014
Eh
Thermal correction to Gibbs Free Energy
0.240182
Eh
Sum of electronic and zero-point Energies
-2161.408468
Eh
Sum of electronic and thermal Energies
-2161.378542
Eh
Sum of electronic and thermal Enthalpies
-2161.377598
Eh
Sum of electronic and thermal Free Energies
-2161.472430
Eh
IR spectrum
Selected frequency:
.... select ....
Base
11.1194
19.4553
23.0969
31.7646
37.2905
62.6638
66.1656
75.5158
88.4602
95.9807
102.6794
114.3323
118.5395
142.2957
149.5353
150.8590
163.5152
175.5410
181.0449
198.4960
210.3375
224.1398
235.6429
239.5687
245.0146
252.4674
262.2005
281.7542
287.5671
306.9661
319.8021
321.4699
328.5017
369.0341
374.9871
381.8180
382.5110
413.9345
420.0286
452.2569
462.6300
498.9757
516.7149
533.4457
539.9711
544.6506
574.7527
599.4408
609.3744
614.9242
621.5183
623.2300
699.1912
723.2207
728.1393
748.6521
753.5624
767.5063
788.4683
811.2745
811.7036
825.8039
834.6282
857.6670
910.3126
932.9167
935.6125
943.0700
943.3985
965.1839
966.1884
987.3688
987.7799
1002.6589
1053.8428
1054.0128
1067.9309
1068.4069
1118.0232
1118.0622
1126.6194
1133.9187
1151.1462
1155.1557
1192.9296
1195.4624
1204.6601
1253.1975
1253.7835
1268.3030
1276.0593
1394.4110
1405.6656
1418.8368
1422.2827
1438.1096
1439.6630
1469.2428
1469.5505
1469.7371
1469.8952
1482.4174
1484.4817
1511.1673
1527.6971
1589.4825
1593.6845
1608.9361
1612.4328
1649.1004
2978.0592
2978.2130
3073.5237
3073.6250
3136.3798
3136.4527
3163.7399
3163.8145
3178.2931
3178.8649
3181.0594
3181.1748
3479.7311
3479.7423
3488.5596
3502.0197
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.0007
15.1282
0.0000
15.1282
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-189.7321
-142.0550
-187.0767
-0.0025
12.1212
-0.0008
Report data
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