GENERAL INFO

Title: 000002072
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/430
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: -531.833069813 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8687 -5.2221 -0.0009 5.9582

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.6790 -61.5643 -75.1549 -8.1639 0.0047 0.0047

JOB |

Energies

Energy Value Units
SCF Done: -531.833063084 Eh
Zero-point correction 0.154347 Eh
Thermal correction to Energy 0.163932 Eh
Thermal correction to Enthalpy 0.164876 Eh
Thermal correction to Gibbs Free Energy 0.119801 Eh
Sum of electronic and zero-point Energies -531.678716 Eh
Sum of electronic and thermal Energies -531.669131 Eh
Sum of electronic and thermal Enthalpies -531.668187 Eh
Sum of electronic and thermal Free Energies -531.713262 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1864 -5.0345 0.0009 5.9581

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.7869 -60.9483 -75.1545 8.5966 0.0049 -0.0041

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