GENERAL INFO

Title: 000278164
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177168
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H9N5
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: -545.187633609 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4825 4.9493 0.0024 5.1666

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0133 -62.0224 -72.1627 9.2687 -0.0076 -0.0058

JOB |

Energies

Energy Value Units
SCF Done: -545.187671075 Eh
Zero-point correction 0.162850 Eh
Thermal correction to Energy 0.173135 Eh
Thermal correction to Enthalpy 0.174080 Eh
Thermal correction to Gibbs Free Energy 0.127161 Eh
Sum of electronic and zero-point Energies -545.024821 Eh
Sum of electronic and thermal Energies -545.014536 Eh
Sum of electronic and thermal Enthalpies -545.013591 Eh
Sum of electronic and thermal Free Energies -545.060510 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3207 4.6159 0.0024 5.1665

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6730 -66.1728 -72.1642 9.5155 -0.0096 -0.0066

Report data Creative Commons License
This HTML file Creative Commons License