GENERAL INFO

Title: 000289963
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182969
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H12N2O4
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: -873.697154988 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6634 -3.7190 0.9790 3.9025

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4905 -123.0836 -97.7210 -2.0807 -1.4482 6.7350

JOB |

Energies

Energy Value Units
SCF Done: -873.697187835 Eh
Zero-point correction 0.225115 Eh
Thermal correction to Energy 0.241741 Eh
Thermal correction to Enthalpy 0.242685 Eh
Thermal correction to Gibbs Free Energy 0.178623 Eh
Sum of electronic and zero-point Energies -873.472073 Eh
Sum of electronic and thermal Energies -873.455447 Eh
Sum of electronic and thermal Enthalpies -873.454503 Eh
Sum of electronic and thermal Free Energies -873.518565 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5106 -3.8264 -0.5716 3.9024

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4285 -124.0306 -96.9606 -3.2122 -1.7287 -4.4356

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