GENERAL INFO

Title: 000254802
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157047
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: -758.386375212 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4793 -4.7338 -0.1477 6.5188

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2508 -77.8595 -87.6668 20.4324 1.0699 -0.3196

JOB |

Energies

Energy Value Units
SCF Done: -758.386378386 Eh
Zero-point correction 0.186273 Eh
Thermal correction to Energy 0.200374 Eh
Thermal correction to Enthalpy 0.201318 Eh
Thermal correction to Gibbs Free Energy 0.144098 Eh
Sum of electronic and zero-point Energies -758.200105 Eh
Sum of electronic and thermal Energies -758.186004 Eh
Sum of electronic and thermal Enthalpies -758.185060 Eh
Sum of electronic and thermal Free Energies -758.242280 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2103 4.9769 0.0028 6.5189

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8128 -79.8065 -87.6378 21.5309 0.0084 0.0117

Report data Creative Commons License
This HTML file Creative Commons License