GENERAL INFO

Title: 000220434
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133441
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H10N2O
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: -532.954019102 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6953 0.0470 0.0370 4.6957

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2852 -65.5239 -69.8841 -8.9841 5.7013 -6.3842

JOB |

Energies

Energy Value Units
SCF Done: -532.954044353 Eh
Zero-point correction 0.172219 Eh
Thermal correction to Energy 0.183609 Eh
Thermal correction to Enthalpy 0.184553 Eh
Thermal correction to Gibbs Free Energy 0.133461 Eh
Sum of electronic and zero-point Energies -532.781826 Eh
Sum of electronic and thermal Energies -532.770435 Eh
Sum of electronic and thermal Enthalpies -532.769491 Eh
Sum of electronic and thermal Free Energies -532.820584 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6612 -0.5674 0.0050 4.6956

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3006 -59.1420 -74.4692 6.1012 0.0252 -0.0061

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