GENERAL INFO

Title: 000085248
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54395
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 9 N 3
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: -435.758318642 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1414 0.1098 0.0000 0.1790

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.0282 -52.6682 -63.1728 -3.7355 -0.0016 0.0012

JOB |

Energies

Energy Value Units
SCF Done: -435.758315245 Eh
Zero-point correction 0.150902 Eh
Thermal correction to Energy 0.159549 Eh
Thermal correction to Enthalpy 0.160493 Eh
Thermal correction to Gibbs Free Energy 0.116801 Eh
Sum of electronic and zero-point Energies -435.607414 Eh
Sum of electronic and thermal Energies -435.598766 Eh
Sum of electronic and thermal Enthalpies -435.597822 Eh
Sum of electronic and thermal Free Energies -435.641514 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1426 -0.1082 0.0000 0.1790

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.9057 -52.7522 -63.1727 3.7308 0.0016 0.0012

Report data Creative Commons License
This HTML file Creative Commons License