GENERAL INFO

Title: 000133412
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68369
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: -571.014653475 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7211 -0.5868 0.8394 1.2525

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5080 -70.0254 -73.3207 -8.8199 0.0649 7.0962

JOB |

Energies

Energy Value Units
SCF Done: -571.014621267 Eh
Zero-point correction 0.180304 Eh
Thermal correction to Energy 0.191234 Eh
Thermal correction to Enthalpy 0.192178 Eh
Thermal correction to Gibbs Free Energy 0.141314 Eh
Sum of electronic and zero-point Energies -570.834318 Eh
Sum of electronic and thermal Energies -570.823388 Eh
Sum of electronic and thermal Enthalpies -570.822443 Eh
Sum of electronic and thermal Free Energies -570.873308 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7568 -0.0940 0.9929 1.2520

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4916 -63.8804 -78.4625 -6.2798 -5.5438 0.4896

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