GENERAL INFO

Title: 000240823
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148364
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H11N5
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: -584.436596393 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9045 -6.8003 0.0004 7.3946

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4684 -71.6678 -78.7240 3.3520 -0.0043 0.0019

JOB |

Energies

Energy Value Units
SCF Done: -584.436598394 Eh
Zero-point correction 0.191588 Eh
Thermal correction to Energy 0.203325 Eh
Thermal correction to Enthalpy 0.204269 Eh
Thermal correction to Gibbs Free Energy 0.153862 Eh
Sum of electronic and zero-point Energies -584.245011 Eh
Sum of electronic and thermal Energies -584.233273 Eh
Sum of electronic and thermal Enthalpies -584.232329 Eh
Sum of electronic and thermal Free Energies -584.282736 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7058 6.8816 0.0004 7.3945

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9884 -73.1276 -78.7240 4.4078 0.0044 -0.0022

Report data Creative Commons License
This HTML file Creative Commons License