GENERAL INFO

Title: 000140033
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74020
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: -531.721058554 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2793 3.7608 -0.1736 7.3214

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6717 -65.1751 -72.0970 7.2924 -0.4896 -0.4764

JOB |

Energies

Energy Value Units
SCF Done: -531.721058585 Eh
Zero-point correction 0.150409 Eh
Thermal correction to Energy 0.161175 Eh
Thermal correction to Enthalpy 0.162119 Eh
Thermal correction to Gibbs Free Energy 0.113402 Eh
Sum of electronic and zero-point Energies -531.570650 Eh
Sum of electronic and thermal Energies -531.559883 Eh
Sum of electronic and thermal Enthalpies -531.558939 Eh
Sum of electronic and thermal Free Energies -531.607656 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2171 3.8667 0.0016 7.3215

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5382 -64.8678 -72.1254 6.2842 0.0245 0.0108

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