GENERAL INFO

Title: 000237956
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144043
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12N2O3
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: -722.548444418 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1187 -4.6006 0.6687 5.5981

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9313 -91.3851 -83.6695 -2.6122 -6.5859 -5.6378

JOB |

Energies

Energy Value Units
SCF Done: -722.548419334 Eh
Zero-point correction 0.212014 Eh
Thermal correction to Energy 0.225718 Eh
Thermal correction to Enthalpy 0.226663 Eh
Thermal correction to Gibbs Free Energy 0.169711 Eh
Sum of electronic and zero-point Energies -722.336405 Eh
Sum of electronic and thermal Energies -722.322701 Eh
Sum of electronic and thermal Enthalpies -722.321757 Eh
Sum of electronic and thermal Free Energies -722.378709 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3855 -4.0338 -1.8991 5.5982

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4302 -94.5586 -81.6539 4.7545 -5.5429 2.9388

Report data Creative Commons License
This HTML file Creative Commons License