GENERAL INFO

Title: 000138637
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71936
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 8 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: -606.991792190 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6757 -1.1016 0.2119 4.8084

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1494 -73.0207 -77.4082 -5.7345 0.3986 -0.2806

JOB |

Energies

Energy Value Units
SCF Done: -606.991792386 Eh
Zero-point correction 0.157962 Eh
Thermal correction to Energy 0.168793 Eh
Thermal correction to Enthalpy 0.169737 Eh
Thermal correction to Gibbs Free Energy 0.121500 Eh
Sum of electronic and zero-point Energies -606.833830 Eh
Sum of electronic and thermal Energies -606.823000 Eh
Sum of electronic and thermal Enthalpies -606.822056 Eh
Sum of electronic and thermal Free Energies -606.870293 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6753 1.1235 0.0068 4.8084

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8077 -72.8596 -77.4315 -5.8972 -0.0042 0.0023

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