GENERAL INFO

Title: 000276760
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174493
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H9N7
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: -616.539959667 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6964 -0.1770 -0.0804 4.7004

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.7650 -70.5117 -79.0838 15.3873 5.6114 4.7148

JOB |

Energies

Energy Value Units
SCF Done: -616.539943698 Eh
Zero-point correction 0.167980 Eh
Thermal correction to Energy 0.179613 Eh
Thermal correction to Enthalpy 0.180558 Eh
Thermal correction to Gibbs Free Energy 0.130166 Eh
Sum of electronic and zero-point Energies -616.371964 Eh
Sum of electronic and thermal Energies -616.360330 Eh
Sum of electronic and thermal Enthalpies -616.359386 Eh
Sum of electronic and thermal Free Energies -616.409777 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6987 0.1233 0.0035 4.7003

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.8780 -67.9125 -81.1705 16.3310 0.0033 0.0033

Report data Creative Commons License
This HTML file Creative Commons License