GENERAL INFO

Title: 000126154
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65599
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 10 N 2 O 2
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: -532.054885849 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8084 0.2075 1.4872 1.7054

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8556 -78.7073 -62.2927 -17.4368 1.1502 0.4163

JOB |

Energies

Energy Value Units
SCF Done: -532.054909104 Eh
Zero-point correction 0.170256 Eh
Thermal correction to Energy 0.179767 Eh
Thermal correction to Enthalpy 0.180711 Eh
Thermal correction to Gibbs Free Energy 0.135126 Eh
Sum of electronic and zero-point Energies -531.884653 Eh
Sum of electronic and thermal Energies -531.875142 Eh
Sum of electronic and thermal Enthalpies -531.874198 Eh
Sum of electronic and thermal Free Energies -531.919783 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7620 -0.3575 1.4832 1.7054

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.3472 -89.2779 -62.3537 2.2731 0.7039 -0.1957

Report data Creative Commons License
This HTML file Creative Commons License