GENERAL INFO

Title: 000075992
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47586
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 6 N 2 O 4
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: -641.881799909 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0791 -4.3846 0.0029 4.3853

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7810 -85.8516 -64.8804 0.2989 -0.0028 -0.0139

JOB |

Energies

Energy Value Units
SCF Done: -641.881801777 Eh
Zero-point correction 0.123434 Eh
Thermal correction to Energy 0.134939 Eh
Thermal correction to Enthalpy 0.135883 Eh
Thermal correction to Gibbs Free Energy 0.084947 Eh
Sum of electronic and zero-point Energies -641.758368 Eh
Sum of electronic and thermal Energies -641.746863 Eh
Sum of electronic and thermal Enthalpies -641.745918 Eh
Sum of electronic and thermal Free Energies -641.796855 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0024 -4.3853 -0.0025 4.3853

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7754 -86.3309 -64.8804 0.0017 -0.0041 0.0146

Report data Creative Commons License
This HTML file Creative Commons License