GENERAL INFO

Title: 000147322
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78116
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: -606.869451858 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6899 1.5101 0.0016 8.8201

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4205 -67.8114 -77.6999 2.8263 -0.0037 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -606.869468035 Eh
Zero-point correction 0.156376 Eh
Thermal correction to Energy 0.167092 Eh
Thermal correction to Enthalpy 0.168036 Eh
Thermal correction to Gibbs Free Energy 0.119249 Eh
Sum of electronic and zero-point Energies -606.713092 Eh
Sum of electronic and thermal Energies -606.702376 Eh
Sum of electronic and thermal Enthalpies -606.701432 Eh
Sum of electronic and thermal Free Energies -606.750219 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7292 -1.2640 0.0016 8.8202

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2893 -68.0587 -77.7000 2.9069 0.0037 0.0005

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