GENERAL INFO
Title:
000056735
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/36294
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 10 H 13 N 3 O 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:
-702.622614715
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
4.0225
-3.6039
-0.8386
5.4655
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-92.2396
-87.1677
-89.4397
19.7412
4.4251
0.9269
JOB
|
Energies
Energy
Value
Units
SCF Done:
-702.622617585
Eh
Zero-point correction
0.222590
Eh
Thermal correction to Energy
0.236482
Eh
Thermal correction to Enthalpy
0.237426
Eh
Thermal correction to Gibbs Free Energy
0.181079
Eh
Sum of electronic and zero-point Energies
-702.400028
Eh
Sum of electronic and thermal Energies
-702.386136
Eh
Sum of electronic and thermal Enthalpies
-702.385192
Eh
Sum of electronic and thermal Free Energies
-702.441539
Eh
IR spectrum
Selected frequency:
.... select ....
Base
26.2903
53.2257
98.1153
104.3508
122.0041
157.5789
175.3289
191.6695
230.9749
241.9227
283.4490
315.1873
376.0235
377.7201
427.4052
448.4056
480.5056
554.4472
593.6713
601.7020
642.7935
645.3045
674.5465
742.7062
748.2230
810.9825
823.4997
826.2703
856.7067
857.5350
887.0290
891.7408
948.0753
948.8457
997.7990
1033.5352
1039.6933
1070.6429
1095.2948
1114.4941
1130.7734
1137.0986
1154.0967
1198.5307
1203.4608
1241.6925
1260.8938
1263.8616
1275.1695
1344.1017
1357.8605
1365.9019
1377.2502
1398.3413
1407.5886
1414.6146
1451.1042
1460.9285
1460.9776
1463.7520
1475.4855
1479.4244
1492.2907
1586.6771
1628.9590
2957.5170
2960.8965
2994.2624
2998.7501
3015.7724
3057.7155
3072.3289
3096.2401
3107.2708
3151.9964
3175.3681
3185.8484
3385.0495
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-4.0352
3.6353
0.6126
5.4657
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-92.1479
-87.1378
-89.8828
20.1910
2.8900
-0.3508
Report data
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