GENERAL INFO
Title:
000108811
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/85743
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 12 H 11 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:
-777.589944959
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.4868
0.2782
0.0088
0.5608
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-84.4009
-93.5330
-92.9876
2.3788
0.0947
-0.0129
JOB
|
Energies
Energy
Value
Units
SCF Done:
-777.589944920
Eh
Zero-point correction
0.212261
Eh
Thermal correction to Energy
0.225803
Eh
Thermal correction to Enthalpy
0.226747
Eh
Thermal correction to Gibbs Free Energy
0.169108
Eh
Sum of electronic and zero-point Energies
-777.377684
Eh
Sum of electronic and thermal Energies
-777.364142
Eh
Sum of electronic and thermal Enthalpies
-777.363197
Eh
Sum of electronic and thermal Free Energies
-777.420837
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-16.2740
6.7444
44.7224
60.3663
110.4980
133.1003
135.2794
209.2583
256.7672
284.9469
323.5985
356.7680
400.7034
402.1044
443.8768
466.8731
521.7107
530.9322
560.6493
574.5761
595.6949
617.4426
653.7509
694.0557
700.9855
746.1895
755.0446
764.4766
808.1810
840.2040
848.5715
852.1203
857.2823
897.2656
930.2657
944.1495
944.5136
976.1914
981.4050
991.1120
997.1069
1027.1807
1058.1820
1067.0602
1088.5017
1173.3225
1188.1030
1189.3719
1208.4472
1229.4729
1255.0027
1298.9073
1326.2027
1328.6463
1359.8549
1386.7205
1412.3516
1440.9250
1442.4875
1466.7189
1486.9358
1488.3998
1512.7250
1573.4841
1592.4508
1597.1211
1618.1416
3015.0428
3079.9792
3122.6284
3124.7692
3132.5936
3136.7462
3149.5920
3164.4286
3165.5729
3413.0047
3631.2695
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.4881
-0.2759
0.0091
0.5608
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-84.3925
-93.5260
-92.9883
2.4303
-0.0352
0.0263
Report data
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