GENERAL INFO

Title: 000264158
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163319
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: -798.630054509 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5613 -1.1921 -1.1124 3.0362

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6850 -97.4897 -101.3225 1.7564 5.0375 2.5683

JOB |

Energies

Energy Value Units
SCF Done: -798.630011146 Eh
Zero-point correction 0.224128 Eh
Thermal correction to Energy 0.238500 Eh
Thermal correction to Enthalpy 0.239445 Eh
Thermal correction to Gibbs Free Energy 0.182170 Eh
Sum of electronic and zero-point Energies -798.405883 Eh
Sum of electronic and thermal Energies -798.391511 Eh
Sum of electronic and thermal Enthalpies -798.390567 Eh
Sum of electronic and thermal Free Energies -798.447842 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3648 -1.9042 0.0181 3.0362

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6388 -94.9599 -101.8374 8.0799 2.8991 -1.7237

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