GENERAL INFO

Title: 000073565
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43640
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: -646.240187165 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3619 -0.1327 -0.4017 3.3884

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2101 -92.7497 -81.3428 -4.4441 4.6268 6.2676

JOB |

Energies

Energy Value Units
SCF Done: -646.240138574 Eh
Zero-point correction 0.186264 Eh
Thermal correction to Energy 0.198064 Eh
Thermal correction to Enthalpy 0.199008 Eh
Thermal correction to Gibbs Free Energy 0.146382 Eh
Sum of electronic and zero-point Energies -646.053875 Eh
Sum of electronic and thermal Energies -646.042075 Eh
Sum of electronic and thermal Enthalpies -646.041130 Eh
Sum of electronic and thermal Free Energies -646.093757 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3607 -0.1821 -0.3953 3.3887

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5008 -94.3255 -80.0784 -4.4600 3.9725 4.9148

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