GENERAL INFO

Title: 000253694
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158159
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H12N2O3
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: -798.591347418 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1987 2.5142 -1.3506 3.6027

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0992 -107.4355 -97.6069 7.5403 -0.3388 2.4170

JOB |

Energies

Energy Value Units
SCF Done: -798.591342419 Eh
Zero-point correction 0.220095 Eh
Thermal correction to Energy 0.236236 Eh
Thermal correction to Enthalpy 0.237180 Eh
Thermal correction to Gibbs Free Energy 0.176213 Eh
Sum of electronic and zero-point Energies -798.371247 Eh
Sum of electronic and thermal Energies -798.355106 Eh
Sum of electronic and thermal Enthalpies -798.354162 Eh
Sum of electronic and thermal Free Energies -798.415130 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2222 -2.4583 1.4136 3.6027

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2743 -107.3103 -97.9173 -8.6535 0.6435 2.9133

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