GENERAL INFO

Title: 000266901
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165541
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: -646.197690337 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6361 4.8516 0.0015 5.5215

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4439 -87.4707 -83.3510 1.5751 0.0003 -0.0027

JOB |

Energies

Energy Value Units
SCF Done: -646.197714827 Eh
Zero-point correction 0.183538 Eh
Thermal correction to Energy 0.195893 Eh
Thermal correction to Enthalpy 0.196837 Eh
Thermal correction to Gibbs Free Energy 0.145061 Eh
Sum of electronic and zero-point Energies -646.014177 Eh
Sum of electronic and thermal Energies -646.001822 Eh
Sum of electronic and thermal Enthalpies -646.000878 Eh
Sum of electronic and thermal Free Energies -646.052654 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3539 -4.9946 -0.0001 5.5215

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3641 -88.0148 -83.3506 -0.3193 0.0004 -0.0008

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