GENERAL INFO

Title: 000011945
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6795
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 6 N 2 O 2
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: -605.667211548 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8250 -1.2809 0.0011 4.9921

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0625 -69.8442 -75.8381 -10.5184 -0.0038 -0.0011

JOB |

Energies

Energy Value Units
SCF Done: -605.667212423 Eh
Zero-point correction 0.134324 Eh
Thermal correction to Energy 0.143800 Eh
Thermal correction to Enthalpy 0.144744 Eh
Thermal correction to Gibbs Free Energy 0.098785 Eh
Sum of electronic and zero-point Energies -605.532889 Eh
Sum of electronic and thermal Energies -605.523412 Eh
Sum of electronic and thermal Enthalpies -605.522468 Eh
Sum of electronic and thermal Free Energies -605.568428 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8304 -1.2605 0.0011 4.9921

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2145 -69.9803 -75.8381 -10.5911 -0.0037 -0.0011

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