GENERAL INFO
Title:
000108230
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/86129
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 10 H 11 N 5 O 7
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:
-1186.43575645
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
9.3065
6.6234
2.4131
11.6749
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-155.9286
-147.3587
-123.1025
5.1898
5.9113
3.1933
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1186.43569829
Eh
Zero-point correction
0.229449
Eh
Thermal correction to Energy
0.249511
Eh
Thermal correction to Enthalpy
0.250455
Eh
Thermal correction to Gibbs Free Energy
0.178957
Eh
Sum of electronic and zero-point Energies
-1186.206249
Eh
Sum of electronic and thermal Energies
-1186.186188
Eh
Sum of electronic and thermal Enthalpies
-1186.185244
Eh
Sum of electronic and thermal Free Energies
-1186.256742
Eh
IR spectrum
Selected frequency:
.... select ....
Base
15.6282
30.6593
46.7559
58.0538
72.3143
99.0947
108.4609
112.1725
134.4083
155.4016
185.2494
200.2123
215.3437
236.0181
242.9282
268.8326
283.8733
293.1770
314.7502
334.6140
349.4661
367.7184
419.7362
435.7048
441.4185
486.6903
492.7297
525.3189
530.5754
602.6423
636.2362
649.3430
665.0681
691.7565
702.1218
703.3806
713.9430
755.2311
769.2318
774.8821
795.1525
802.7235
810.5342
867.2557
896.5549
917.5007
919.3858
953.4498
973.3113
991.3113
1013.7143
1027.7947
1031.8557
1059.4806
1086.0867
1111.6409
1128.2282
1145.9210
1165.3492
1174.2131
1184.8994
1202.1121
1235.9341
1257.5767
1270.1540
1272.1802
1284.1758
1307.5353
1320.5361
1333.5990
1341.4297
1346.7487
1375.6295
1381.3541
1395.4149
1413.6640
1432.8128
1464.3795
1490.4511
1560.1360
1599.3289
1662.6925
2982.0790
2989.9533
3023.6098
3029.9031
3048.2356
3074.5908
3266.2550
3456.5490
3550.8504
3583.1065
3586.0597
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
9.4962
6.0976
2.9883
11.6742
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-159.2826
-148.3968
-123.5785
2.0544
8.1662
-1.5544
Report data
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