GENERAL INFO

Title: 000278386
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177009
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H12N2O4
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: -759.418252377 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6128 -0.3856 -1.8960 5.9369

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9186 -88.1503 -88.6417 -14.3763 -2.5127 1.8848

JOB |

Energies

Energy Value Units
SCF Done: -759.418239428 Eh
Zero-point correction 0.203444 Eh
Thermal correction to Energy 0.218633 Eh
Thermal correction to Enthalpy 0.219577 Eh
Thermal correction to Gibbs Free Energy 0.159849 Eh
Sum of electronic and zero-point Energies -759.214795 Eh
Sum of electronic and thermal Energies -759.199606 Eh
Sum of electronic and thermal Enthalpies -759.198662 Eh
Sum of electronic and thermal Free Energies -759.258391 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6183 -1.1712 1.5205 5.9371

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5515 -87.2008 -89.7364 14.2798 3.7041 -1.5945

Report data Creative Commons License
This HTML file Creative Commons License