GENERAL INFO

Title: 000021807
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14075
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 12 N 4
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: -492.322852390 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 1.7065 0.5637 1.7972

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8548 -55.1541 -67.2200 0.0000 0.0000 1.1864

JOB |

Energies

Energy Value Units
SCF Done: -492.322813953 Eh
Zero-point correction 0.190847 Eh
Thermal correction to Energy 0.202401 Eh
Thermal correction to Enthalpy 0.203345 Eh
Thermal correction to Gibbs Free Energy 0.151731 Eh
Sum of electronic and zero-point Energies -492.131967 Eh
Sum of electronic and thermal Energies -492.120413 Eh
Sum of electronic and thermal Enthalpies -492.119469 Eh
Sum of electronic and thermal Free Energies -492.171083 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 1.6584 0.6921 1.7970

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8552 -55.3778 -67.0066 -0.0002 -0.0001 2.0507

Report data Creative Commons License
This HTML file Creative Commons License