GENERAL INFO

Title: 000034056
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21464
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: -605.626002379 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7729 -0.1650 -0.0113 0.7905

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8153 -65.7726 -75.9270 -3.6667 -0.0124 0.2567

JOB |

Energies

Energy Value Units
SCF Done: -605.626003271 Eh
Zero-point correction 0.131073 Eh
Thermal correction to Energy 0.142277 Eh
Thermal correction to Enthalpy 0.143221 Eh
Thermal correction to Gibbs Free Energy 0.092572 Eh
Sum of electronic and zero-point Energies -605.494930 Eh
Sum of electronic and thermal Energies -605.483726 Eh
Sum of electronic and thermal Enthalpies -605.482782 Eh
Sum of electronic and thermal Free Energies -605.533431 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7735 0.1627 0.0079 0.7905

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6435 -65.7420 -75.9335 3.4359 -0.0216 -0.0091

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