GENERAL INFO

Title: 000086944
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57244
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 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: -646.212454056 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9402 7.3841 0.0313 7.6348

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9263 -77.0466 -86.9666 7.8894 0.2197 -0.0090

JOB |

Energies

Energy Value Units
SCF Done: -646.212455023 Eh
Zero-point correction 0.183881 Eh
Thermal correction to Energy 0.196031 Eh
Thermal correction to Enthalpy 0.196975 Eh
Thermal correction to Gibbs Free Energy 0.144960 Eh
Sum of electronic and zero-point Energies -646.028575 Eh
Sum of electronic and thermal Energies -646.016424 Eh
Sum of electronic and thermal Enthalpies -646.015480 Eh
Sum of electronic and thermal Free Energies -646.067495 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9102 7.3919 0.0335 7.6348

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8499 -77.3188 -86.9666 7.8507 0.2262 0.0012

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