GENERAL INFO

Title: 000104558
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87115
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 1 N 5
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: -578.285361544 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8130 -5.8763 -0.3681 6.5253

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2373 -79.2728 -72.4593 -12.0657 -1.1748 0.5909

JOB |

Energies

Energy Value Units
SCF Done: -578.285364010 Eh
Zero-point correction 0.069787 Eh
Thermal correction to Energy 0.082243 Eh
Thermal correction to Enthalpy 0.083188 Eh
Thermal correction to Gibbs Free Energy 0.030096 Eh
Sum of electronic and zero-point Energies -578.215577 Eh
Sum of electronic and thermal Energies -578.203121 Eh
Sum of electronic and thermal Enthalpies -578.202176 Eh
Sum of electronic and thermal Free Energies -578.255268 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1232 5.7257 0.2050 6.5253

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9488 -80.7095 -72.5011 12.5894 0.9202 0.6706

Report data Creative Commons License
This HTML file Creative Commons License