GENERAL INFO

Title: 000139130
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71517
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 8 N 2 O 1
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: -531.716665669 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1200 3.4531 0.0018 5.3757

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9327 -73.4165 -62.4804 5.1307 0.0053 -0.0076

JOB |

Energies

Energy Value Units
SCF Done: -531.716665795 Eh
Zero-point correction 0.149895 Eh
Thermal correction to Energy 0.159232 Eh
Thermal correction to Enthalpy 0.160176 Eh
Thermal correction to Gibbs Free Energy 0.114469 Eh
Sum of electronic and zero-point Energies -531.566771 Eh
Sum of electronic and thermal Energies -531.557434 Eh
Sum of electronic and thermal Enthalpies -531.556490 Eh
Sum of electronic and thermal Free Energies -531.602197 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1214 3.4514 0.0058 5.3757

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5249 -73.7134 -62.4804 -5.1374 -0.0070 -0.0163

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