GENERAL INFO

Title: 000283415
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178580
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H9N5
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: -583.199335163 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4156 -4.4197 1.9561 8.0324

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5240 -67.4202 -77.1800 -10.9985 4.1367 1.1163

JOB |

Energies

Energy Value Units
SCF Done: -583.199336350 Eh
Zero-point correction 0.167161 Eh
Thermal correction to Energy 0.177795 Eh
Thermal correction to Enthalpy 0.178739 Eh
Thermal correction to Gibbs Free Energy 0.130368 Eh
Sum of electronic and zero-point Energies -583.032175 Eh
Sum of electronic and thermal Energies -583.021541 Eh
Sum of electronic and thermal Enthalpies -583.020597 Eh
Sum of electronic and thermal Free Energies -583.068968 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3107 4.6535 1.7432 8.0324

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7028 -68.6690 -76.9830 -12.2750 -3.5964 -1.5890

Report data Creative Commons License
This HTML file Creative Commons License