GENERAL INFO

Title: 000220656
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133264
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H12N2O4
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: -645.293840614 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 0.3040 0.0038 0.3040

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.6740 -71.8437 -70.8805 -0.0941 11.2973 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -645.293849130 Eh
Zero-point correction 0.190039 Eh
Thermal correction to Energy 0.203645 Eh
Thermal correction to Enthalpy 0.204589 Eh
Thermal correction to Gibbs Free Energy 0.145217 Eh
Sum of electronic and zero-point Energies -645.103810 Eh
Sum of electronic and thermal Energies -645.090204 Eh
Sum of electronic and thermal Enthalpies -645.089260 Eh
Sum of electronic and thermal Free Energies -645.148632 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0007 0.0020 -0.3040 0.3040

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3386 -71.2160 -71.8176 12.1762 0.0037 -0.0006

Report data Creative Commons License
This HTML file Creative Commons License