GENERAL INFO

Title: 000230743
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140552
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H10N4
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: -491.141159530 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0287 -2.1041 -0.0581 2.3428

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.8674 -56.0795 -67.4676 -3.3401 0.2530 0.2958

JOB |

Energies

Energy Value Units
SCF Done: -491.141152868 Eh
Zero-point correction 0.171257 Eh
Thermal correction to Energy 0.180325 Eh
Thermal correction to Enthalpy 0.181269 Eh
Thermal correction to Gibbs Free Energy 0.137555 Eh
Sum of electronic and zero-point Energies -490.969896 Eh
Sum of electronic and thermal Energies -490.960828 Eh
Sum of electronic and thermal Enthalpies -490.959884 Eh
Sum of electronic and thermal Free Energies -491.003597 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9870 2.1246 -0.0220 2.3427

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.0153 -56.0534 -67.4839 -3.3397 -0.0699 -0.0096

Report data Creative Commons License
This HTML file Creative Commons License