GENERAL INFO

Title: 000044485
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28701
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: -606.913000986 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7726 2.6027 -1.2226 3.9945

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0842 -66.9297 -79.5450 2.2741 -3.1467 1.4753

JOB |

Energies

Energy Value Units
SCF Done: -606.913004467 Eh
Zero-point correction 0.156473 Eh
Thermal correction to Energy 0.167228 Eh
Thermal correction to Enthalpy 0.168173 Eh
Thermal correction to Gibbs Free Energy 0.119740 Eh
Sum of electronic and zero-point Energies -606.756532 Eh
Sum of electronic and thermal Energies -606.745776 Eh
Sum of electronic and thermal Enthalpies -606.744832 Eh
Sum of electronic and thermal Free Energies -606.793265 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7288 -2.7456 0.9854 3.9945

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3163 -67.8057 -78.9596 -2.7885 2.4950 1.9237

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