GENERAL INFO
Title:
000109527
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/85323
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 16 H 13 N 4 O 9 P 1 S 1
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:
-2250.61766685
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
6.0873
1.0004
1.3842
6.3223
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-234.2711
-200.7357
-167.8823
5.5745
13.1251
1.5109
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2250.61763398
Eh
Zero-point correction
0.283332
Eh
Thermal correction to Energy
0.313620
Eh
Thermal correction to Enthalpy
0.314564
Eh
Thermal correction to Gibbs Free Energy
0.215387
Eh
Sum of electronic and zero-point Energies
-2250.334302
Eh
Sum of electronic and thermal Energies
-2250.304014
Eh
Sum of electronic and thermal Enthalpies
-2250.303070
Eh
Sum of electronic and thermal Free Energies
-2250.402247
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-80.8959
5.4947
10.9725
13.3079
19.3991
27.8852
40.2449
51.5358
55.3488
67.7816
69.1823
94.0354
103.4299
115.9366
118.2714
124.8335
153.3989
173.1989
175.0906
191.4118
214.6789
222.8525
245.7919
255.1282
268.9291
276.6983
285.9533
292.5661
309.4026
310.8257
323.5078
328.6769
340.6342
344.5220
368.0719
374.4541
396.7071
414.8575
417.0688
426.4901
433.7301
457.2497
459.8026
491.2038
520.7379
560.1787
563.5537
585.1093
589.6928
603.9218
617.0222
632.3351
650.4035
656.2952
685.7132
691.0386
705.6260
717.7214
730.0972
733.8312
737.5619
774.7272
827.3482
834.2964
853.9433
864.1599
865.0946
918.8324
935.2649
942.4023
959.6605
967.7619
979.2157
981.0733
984.0584
988.3706
991.4782
995.0498
1001.7728
1006.4185
1011.1686
1047.7162
1061.0751
1063.8280
1067.6100
1080.3512
1102.9017
1108.9922
1130.3703
1141.6728
1169.0604
1189.5912
1190.3881
1219.3642
1256.7404
1289.4821
1300.1352
1303.3490
1370.6321
1389.1969
1389.7875
1395.2945
1414.1352
1418.6512
1460.3566
1476.9668
1520.3212
1585.8912
1592.6974
1594.9134
1595.9880
1656.0460
1665.1714
3006.6790
3144.3858
3158.7140
3165.3128
3165.5962
3174.8188
3177.8459
3195.5184
3197.2130
3479.8781
3529.8923
3591.6530
3598.6990
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
6.0957
1.6578
-0.2530
6.3222
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-232.6516
-178.7224
-190.0680
16.2834
6.7005
14.9009
Report data
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