GENERAL INFO

Title: 000055669
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36968
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: -605.625407350 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3440 4.7148 0.1916 4.7313

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8524 -69.3876 -75.9374 -0.5483 0.1853 0.1946

JOB |

Energies

Energy Value Units
SCF Done: -605.625407452 Eh
Zero-point correction 0.131121 Eh
Thermal correction to Energy 0.142317 Eh
Thermal correction to Enthalpy 0.143262 Eh
Thermal correction to Gibbs Free Energy 0.092601 Eh
Sum of electronic and zero-point Energies -605.494286 Eh
Sum of electronic and thermal Energies -605.483090 Eh
Sum of electronic and thermal Enthalpies -605.482146 Eh
Sum of electronic and thermal Free Energies -605.532807 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3048 4.7215 0.0041 4.7313

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9078 -69.2358 -75.9413 1.4351 0.0193 0.0084

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