GENERAL INFO
Title:
000108712
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/85807
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 7 H 8 N 4 O 3
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:
-715.422003551
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.7597
-3.4337
0.0004
3.5168
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-97.3820
-81.0378
-80.2883
11.9295
0.0014
0.0016
JOB
|
Energies
Energy
Value
Units
SCF Done:
-715.422029145
Eh
Zero-point correction
0.161241
Eh
Thermal correction to Energy
0.173733
Eh
Thermal correction to Enthalpy
0.174678
Eh
Thermal correction to Gibbs Free Energy
0.122865
Eh
Sum of electronic and zero-point Energies
-715.260788
Eh
Sum of electronic and thermal Energies
-715.248296
Eh
Sum of electronic and thermal Enthalpies
-715.247352
Eh
Sum of electronic and thermal Free Energies
-715.299164
Eh
IR spectrum
Selected frequency:
.... select ....
Base
86.2318
95.9795
118.7854
129.2261
164.8077
184.4535
188.8251
242.2105
277.7425
301.3703
331.9427
342.5564
361.7518
398.6192
435.5290
521.7235
556.8477
585.1494
588.9486
623.8351
653.3041
684.4950
701.4096
706.8089
723.9533
782.8203
823.1841
931.7462
977.0450
1051.7465
1129.8511
1130.8325
1131.8039
1156.8535
1204.5947
1233.2995
1250.3950
1303.2324
1318.5640
1347.8643
1418.1929
1430.0247
1454.3662
1475.7693
1478.0472
1479.4879
1488.3460
1566.7140
1597.4802
1645.2558
1665.2959
1702.1880
2981.7535
3011.1276
3069.8695
3099.8841
3104.3801
3136.0380
3570.7189
3621.2873
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.9459
3.3872
-0.0004
3.5168
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-95.9757
-82.6086
-80.2887
12.8205
0.0003
-0.0015
Report data
This HTML file