GENERAL INFO

Title: 000228814
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142074
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H10N2O4
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: -758.353152479 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3261 4.9412 -1.9096 7.5119

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7999 -81.8736 -86.1307 7.4918 1.7058 5.1642

JOB |

Energies

Energy Value Units
SCF Done: -758.353143197 Eh
Zero-point correction 0.185551 Eh
Thermal correction to Energy 0.199761 Eh
Thermal correction to Enthalpy 0.200705 Eh
Thermal correction to Gibbs Free Energy 0.141934 Eh
Sum of electronic and zero-point Energies -758.167593 Eh
Sum of electronic and thermal Energies -758.153382 Eh
Sum of electronic and thermal Enthalpies -758.152438 Eh
Sum of electronic and thermal Free Energies -758.211209 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3782 4.9964 1.5931 7.5118

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5379 -81.8087 -86.7434 -8.3080 2.0474 -4.2735

Report data Creative Commons License
This HTML file Creative Commons License