GENERAL INFO

Title: 000012075
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6678
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 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: -679.762944358 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4719 -1.0049 -0.0081 1.1102

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9275 -69.3140 -72.8220 -4.5221 0.0686 0.0045

JOB |

Energies

Energy Value Units
SCF Done: -679.762944227 Eh
Zero-point correction 0.128474 Eh
Thermal correction to Energy 0.139715 Eh
Thermal correction to Enthalpy 0.140659 Eh
Thermal correction to Gibbs Free Energy 0.089109 Eh
Sum of electronic and zero-point Energies -679.634471 Eh
Sum of electronic and thermal Energies -679.623230 Eh
Sum of electronic and thermal Enthalpies -679.622286 Eh
Sum of electronic and thermal Free Energies -679.673835 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4725 1.0046 -0.0080 1.1102

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9432 -69.3520 -72.8220 -4.5157 -0.0614 -0.0039

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