GENERAL INFO

Title: 000291717
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181643
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H10N2O4
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: -720.341871944 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9145 1.7482 -0.9756 2.7701

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3653 -87.7255 -87.7393 17.9436 -12.6837 7.6680

JOB |

Energies

Energy Value Units
SCF Done: -720.341870946 Eh
Zero-point correction 0.178377 Eh
Thermal correction to Energy 0.192686 Eh
Thermal correction to Enthalpy 0.193630 Eh
Thermal correction to Gibbs Free Energy 0.135354 Eh
Sum of electronic and zero-point Energies -720.163494 Eh
Sum of electronic and thermal Energies -720.149185 Eh
Sum of electronic and thermal Enthalpies -720.148241 Eh
Sum of electronic and thermal Free Energies -720.206517 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8918 -2.0225 -0.0526 2.7698

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7267 -94.9179 -80.2270 22.1405 2.3655 -0.2845

Report data Creative Commons License
This HTML file Creative Commons License