GENERAL INFO

Title: 000078577
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52990
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: -531.783903689 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2704 0.0656 0.0001 3.2710

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7145 -62.5093 -72.1192 -7.7650 0.0009 0.0011

JOB |

Energies

Energy Value Units
SCF Done: -531.783906572 Eh
Zero-point correction 0.152624 Eh
Thermal correction to Energy 0.162072 Eh
Thermal correction to Enthalpy 0.163016 Eh
Thermal correction to Gibbs Free Energy 0.117222 Eh
Sum of electronic and zero-point Energies -531.631283 Eh
Sum of electronic and thermal Energies -531.621835 Eh
Sum of electronic and thermal Enthalpies -531.620891 Eh
Sum of electronic and thermal Free Energies -531.666684 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2707 -0.0450 0.0001 3.2710

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2107 -62.6086 -72.1192 -7.8317 -0.0011 -0.0011

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