GENERAL INFO

Title: 000284073
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177780
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H12N2O4
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: -721.466982598 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2297 -2.9140 -2.3438 3.9366

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3554 -78.1728 -84.1496 9.4169 -1.5007 1.2541

JOB |

Energies

Energy Value Units
SCF Done: -721.466989319 Eh
Zero-point correction 0.197427 Eh
Thermal correction to Energy 0.213729 Eh
Thermal correction to Enthalpy 0.214673 Eh
Thermal correction to Gibbs Free Energy 0.152610 Eh
Sum of electronic and zero-point Energies -721.269563 Eh
Sum of electronic and thermal Energies -721.253261 Eh
Sum of electronic and thermal Enthalpies -721.252316 Eh
Sum of electronic and thermal Free Energies -721.314379 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3471 -3.5989 -0.8561 3.9370

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3216 -78.7161 -84.4032 9.1070 -6.2456 -1.3402

Report data Creative Commons License
This HTML file Creative Commons License