GENERAL INFO

Title: 000279059
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175671
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H10N2O3
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: -759.262932943 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0972 0.5850 -1.0213 8.1823

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.4093 -85.2919 -93.0307 -0.3157 1.0045 -2.7736

JOB |

Energies

Energy Value Units
SCF Done: -759.262923430 Eh
Zero-point correction 0.192801 Eh
Thermal correction to Energy 0.206535 Eh
Thermal correction to Enthalpy 0.207480 Eh
Thermal correction to Gibbs Free Energy 0.150504 Eh
Sum of electronic and zero-point Energies -759.070123 Eh
Sum of electronic and thermal Energies -759.056388 Eh
Sum of electronic and thermal Enthalpies -759.055444 Eh
Sum of electronic and thermal Free Energies -759.112419 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1496 -0.3663 0.6307 8.1822

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7250 -85.0509 -93.4584 0.8246 -1.6729 -2.1378

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