GENERAL INFO

Title: 000140807
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73847
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 7 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: -358.462156425 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8919 1.3632 0.0004 4.1237

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.6658 -53.2930 -46.8257 -4.9430 0.0008 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -358.462167183 Eh
Zero-point correction 0.115971 Eh
Thermal correction to Energy 0.123632 Eh
Thermal correction to Enthalpy 0.124577 Eh
Thermal correction to Gibbs Free Energy 0.083849 Eh
Sum of electronic and zero-point Energies -358.346196 Eh
Sum of electronic and thermal Energies -358.338535 Eh
Sum of electronic and thermal Enthalpies -358.337591 Eh
Sum of electronic and thermal Free Energies -358.378318 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8332 1.5205 0.0004 4.1237

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.1715 -53.7104 -46.8257 -4.7907 0.0003 -0.0003

Report data Creative Commons License
This HTML file Creative Commons License