GENERAL INFO

Title: 000064054
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38262
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 N 2 O 1
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: -571.053234675 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1271 6.8475 0.5427 8.5715

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0113 -87.5608 -77.9039 -8.6614 1.3538 -0.7037

JOB |

Energies

Energy Value Units
SCF Done: -571.053216800 Eh
Zero-point correction 0.181097 Eh
Thermal correction to Energy 0.191855 Eh
Thermal correction to Enthalpy 0.192799 Eh
Thermal correction to Gibbs Free Energy 0.144366 Eh
Sum of electronic and zero-point Energies -570.872120 Eh
Sum of electronic and thermal Energies -570.861362 Eh
Sum of electronic and thermal Enthalpies -570.860418 Eh
Sum of electronic and thermal Free Energies -570.908851 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1390 5.9381 -0.7239 8.5716

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5752 -84.3231 -77.9453 12.5886 0.8859 1.0663

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