GENERAL INFO

Title: 000169956
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102640
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: -679.865518030 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0063 -0.0069 -2.5987 7.4727

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1027 -68.8790 -79.1920 -0.0125 -4.8622 -0.0114

JOB |

Energies

Energy Value Units
SCF Done: -679.865515203 Eh
Zero-point correction 0.129859 Eh
Thermal correction to Energy 0.140419 Eh
Thermal correction to Enthalpy 0.141364 Eh
Thermal correction to Gibbs Free Energy 0.092381 Eh
Sum of electronic and zero-point Energies -679.735657 Eh
Sum of electronic and thermal Energies -679.725096 Eh
Sum of electronic and thermal Enthalpies -679.724152 Eh
Sum of electronic and thermal Free Energies -679.773135 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9632 0.0125 -2.7121 7.4728

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1025 -68.8791 -78.9471 -0.0213 4.9365 0.0273

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