GENERAL INFO

Title: 000246564
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151639
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: -798.639895919 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6059 -5.6606 1.4708 6.4028

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6158 -92.1086 -97.4975 0.4710 2.9234 -0.0026

JOB |

Energies

Energy Value Units
SCF Done: -798.639886037 Eh
Zero-point correction 0.220774 Eh
Thermal correction to Energy 0.236558 Eh
Thermal correction to Enthalpy 0.237502 Eh
Thermal correction to Gibbs Free Energy 0.177053 Eh
Sum of electronic and zero-point Energies -798.419112 Eh
Sum of electronic and thermal Energies -798.403328 Eh
Sum of electronic and thermal Enthalpies -798.402384 Eh
Sum of electronic and thermal Free Energies -798.462833 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6611 5.7328 -1.0265 6.4031

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3845 -92.4636 -97.2214 -0.6886 -2.8648 0.2389

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