GENERAL INFO
Title:
000146166
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/87243
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 9 H 8 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:
-757.128300295
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-4.5025
-1.4554
1.7608
5.0489
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-99.4295
-95.2704
-82.2649
-1.7823
-4.8128
1.8670
JOB
|
Energies
Energy
Value
Units
SCF Done:
-757.128291363
Eh
Zero-point correction
0.161608
Eh
Thermal correction to Energy
0.175556
Eh
Thermal correction to Enthalpy
0.176500
Eh
Thermal correction to Gibbs Free Energy
0.119624
Eh
Sum of electronic and zero-point Energies
-756.966684
Eh
Sum of electronic and thermal Energies
-756.952736
Eh
Sum of electronic and thermal Enthalpies
-756.951791
Eh
Sum of electronic and thermal Free Energies
-757.008667
Eh
IR spectrum
Selected frequency:
.... select ....
Base
39.1052
51.3601
70.2129
80.7782
91.7027
120.5339
182.7988
229.3984
238.6744
267.3616
274.8894
322.6631
371.0829
407.8290
427.2538
451.1674
464.7178
473.3265
499.1559
525.8693
622.2946
642.7954
672.4144
683.2806
749.3900
764.4864
795.9436
857.8559
877.1306
915.2224
968.3362
987.4325
998.8315
1008.1328
1013.5753
1090.7985
1096.9136
1117.8114
1171.4881
1188.7380
1204.7291
1217.7124
1247.3959
1308.6281
1330.5365
1354.4965
1367.5448
1402.9261
1413.9832
1479.9494
1541.1127
1583.9493
1599.8479
1607.0172
1625.3831
2933.3850
2993.8290
3156.2380
3163.1227
3186.1254
3188.4964
3520.2528
3698.2183
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
4.6711
-1.2345
-1.4670
5.0493
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-98.6818
-94.6736
-83.9274
2.2754
-5.6299
-2.9110
Report data
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