GENERAL INFO

Title: 000280485
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176560
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10N2O2
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: -646.129021149 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.3612 1.9672 -0.0582 9.5658

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0856 -73.4603 -83.7310 -0.2977 -0.1152 0.1082

JOB |

Energies

Energy Value Units
SCF Done: -646.129013458 Eh
Zero-point correction 0.183761 Eh
Thermal correction to Energy 0.196141 Eh
Thermal correction to Enthalpy 0.197086 Eh
Thermal correction to Gibbs Free Energy 0.144648 Eh
Sum of electronic and zero-point Energies -645.945252 Eh
Sum of electronic and thermal Energies -645.932872 Eh
Sum of electronic and thermal Enthalpies -645.931928 Eh
Sum of electronic and thermal Free Energies -645.984365 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.3805 1.8737 0.0002 9.5658

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0272 -73.5311 -83.7306 -0.2077 -0.0026 -0.0001

Report data Creative Commons License
This HTML file Creative Commons License