GENERAL INFO

Title: 000266981
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165479
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: -646.182008009 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1381 6.6184 0.1143 7.3256

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2444 -88.1707 -83.5424 -12.9471 -1.9297 1.9982

JOB |

Energies

Energy Value Units
SCF Done: -646.182023696 Eh
Zero-point correction 0.183939 Eh
Thermal correction to Energy 0.195990 Eh
Thermal correction to Enthalpy 0.196934 Eh
Thermal correction to Gibbs Free Energy 0.145704 Eh
Sum of electronic and zero-point Energies -645.998084 Eh
Sum of electronic and thermal Energies -645.986034 Eh
Sum of electronic and thermal Enthalpies -645.985090 Eh
Sum of electronic and thermal Free Energies -646.036320 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0540 -6.6576 0.1128 7.3255

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5682 -89.1444 -83.7240 12.6030 1.3471 2.0267

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