GENERAL INFO
Title:
000057324
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/35987
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 12 H 8 N 2 O 5
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:
-946.378434061
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.0553
10.1041
-0.4983
10.1713
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-126.6261
-108.2429
-108.6824
7.9594
-11.1395
-0.9320
JOB
|
Energies
Energy
Value
Units
SCF Done:
-946.378439310
Eh
Zero-point correction
0.183883
Eh
Thermal correction to Energy
0.198702
Eh
Thermal correction to Enthalpy
0.199646
Eh
Thermal correction to Gibbs Free Energy
0.140485
Eh
Sum of electronic and zero-point Energies
-946.194557
Eh
Sum of electronic and thermal Energies
-946.179737
Eh
Sum of electronic and thermal Enthalpies
-946.178793
Eh
Sum of electronic and thermal Free Energies
-946.237955
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-26.7436
29.9581
44.7878
59.8077
78.5643
126.9854
171.8763
181.2168
204.9711
249.0926
266.8318
306.8651
351.9292
371.7996
381.8938
417.2501
426.2912
430.5842
438.2752
505.0643
518.3468
553.0098
578.0715
584.8508
654.6624
666.9029
679.8516
693.2827
710.9754
722.3184
728.2667
765.5911
807.4173
812.2918
819.5746
884.8568
924.2426
943.0217
947.8236
957.5311
988.1919
998.7138
1052.0744
1056.8303
1091.4035
1093.5043
1118.8456
1176.4928
1184.2136
1194.9863
1216.0287
1267.7716
1275.4754
1287.5099
1300.0996
1355.8152
1376.7935
1378.7754
1392.9769
1428.2655
1437.8768
1473.0149
1513.1302
1574.7214
1587.9068
1617.9613
1628.8598
3121.4852
3140.4365
3156.1676
3163.1247
3170.2208
3174.1603
3190.5177
3533.9227
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.1526
-10.0972
-0.4173
10.1713
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-126.5841
-107.4788
-108.6634
7.9375
11.0322
0.8072
Report data
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