GENERAL INFO
Title:
000107287
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/85224
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 9 H 12 N 2 O 4
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:
-759.610375618
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.2549
0.5523
-5.3264
5.3610
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-102.6495
-80.4613
-95.4927
20.3002
-1.6952
2.5741
JOB
|
Energies
Energy
Value
Units
SCF Done:
-759.610380973
Eh
Zero-point correction
0.205795
Eh
Thermal correction to Energy
0.222928
Eh
Thermal correction to Enthalpy
0.223872
Eh
Thermal correction to Gibbs Free Energy
0.155972
Eh
Sum of electronic and zero-point Energies
-759.404586
Eh
Sum of electronic and thermal Energies
-759.387453
Eh
Sum of electronic and thermal Enthalpies
-759.386509
Eh
Sum of electronic and thermal Free Energies
-759.454409
Eh
IR spectrum
Selected frequency:
.... select ....
Base
14.5013
21.4744
26.2247
50.2574
59.9333
67.7008
75.0024
101.4657
104.7201
128.1229
154.5446
171.1928
208.0402
241.5259
288.6606
308.3135
339.4132
402.2193
475.9873
500.3101
506.0731
514.9962
535.3766
559.2096
622.7590
718.6259
737.0491
762.0094
805.0588
823.2315
869.2124
903.8638
953.0298
981.1258
1033.7896
1084.1075
1088.6615
1108.1405
1115.1381
1148.3231
1152.1856
1177.3794
1204.3712
1249.7041
1273.2122
1295.6187
1301.5008
1325.9965
1349.1078
1355.9078
1373.4628
1408.0098
1417.8113
1424.8360
1453.3017
1454.1349
1456.8834
1463.1420
1470.8737
1477.8200
1647.4903
2282.8497
2319.1027
2966.3851
2977.8744
2985.7351
2995.4433
3007.8227
3010.4467
3021.0495
3027.1124
3052.1647
3072.3871
3115.6457
3157.4670
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.5169
0.4842
-5.3140
5.3610
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-104.7768
-78.5059
-95.2029
19.1547
-1.3072
2.1165
Report data
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