GENERAL INFO

Title: 000146271
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78766
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 7 N 3 O 1
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: -471.637214167 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3848 -3.0668 -0.0766 3.0918

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2189 -49.5018 -59.5995 5.6115 1.6030 -0.3482

JOB |

Energies

Energy Value Units
SCF Done: -471.637208278 Eh
Zero-point correction 0.127143 Eh
Thermal correction to Energy 0.135965 Eh
Thermal correction to Enthalpy 0.136910 Eh
Thermal correction to Gibbs Free Energy 0.092769 Eh
Sum of electronic and zero-point Energies -471.510065 Eh
Sum of electronic and thermal Energies -471.501243 Eh
Sum of electronic and thermal Enthalpies -471.500299 Eh
Sum of electronic and thermal Free Energies -471.544440 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4522 3.0584 0.0252 3.0918

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1633 -49.9806 -59.4458 5.9762 0.0592 -0.0576

Report data Creative Commons License
This HTML file Creative Commons License