GENERAL INFO

Title: 000146917
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78364
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 11 N 3 O 1
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld nosymm
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: -512.174218426 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9376 -0.9054 0.0599 1.3048

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.5183 -73.4292 -64.2683 8.9703 -0.5644 0.1058

JOB |

Energies

Energy Value Units
SCF Done: -512.174208442 Eh
Zero-point correction 0.181955 Eh
Thermal correction to Energy 0.191882 Eh
Thermal correction to Enthalpy 0.192827 Eh
Thermal correction to Gibbs Free Energy 0.145751 Eh
Sum of electronic and zero-point Energies -511.992253 Eh
Sum of electronic and thermal Energies -511.982326 Eh
Sum of electronic and thermal Enthalpies -511.981382 Eh
Sum of electronic and thermal Free Energies -512.028457 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9654 -0.8753 -0.0643 1.3047

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.9656 -73.9585 -64.2655 -8.2756 -0.6173 -0.1235

Report data Creative Commons License
This HTML file Creative Commons License