GENERAL INFO

Title: 000242093
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146294
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H13N5
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: -775.902230443 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8603 -2.2139 0.1116 3.6187

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1333 -106.5056 -103.0872 4.4700 0.0634 -6.2993

JOB |

Energies

Energy Value Units
SCF Done: -775.902263782 Eh
Zero-point correction 0.244585 Eh
Thermal correction to Energy 0.259270 Eh
Thermal correction to Enthalpy 0.260214 Eh
Thermal correction to Gibbs Free Energy 0.200630 Eh
Sum of electronic and zero-point Energies -775.657679 Eh
Sum of electronic and thermal Energies -775.642994 Eh
Sum of electronic and thermal Enthalpies -775.642050 Eh
Sum of electronic and thermal Free Energies -775.701633 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8972 -2.1131 -0.4850 3.6185

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6452 -108.7158 -101.2371 -4.3531 -0.4756 5.1651

Report data Creative Commons License
This HTML file Creative Commons License