GENERAL INFO

Title: 000283779
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178025
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H10N2O3
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: -683.220867578 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1699 0.1033 0.9262 1.4957

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7269 -90.1123 -79.9688 -16.6495 4.4765 1.8038

JOB |

Energies

Energy Value Units
SCF Done: -683.220904689 Eh
Zero-point correction 0.182970 Eh
Thermal correction to Energy 0.195731 Eh
Thermal correction to Enthalpy 0.196675 Eh
Thermal correction to Gibbs Free Energy 0.140758 Eh
Sum of electronic and zero-point Energies -683.037934 Eh
Sum of electronic and thermal Energies -683.025174 Eh
Sum of electronic and thermal Enthalpies -683.024230 Eh
Sum of electronic and thermal Free Energies -683.080147 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1580 -0.3367 -0.8848 1.4958

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1010 -88.0084 -81.3829 15.5957 -8.0115 3.5965

Report data Creative Commons License
This HTML file Creative Commons License