GENERAL INFO

Title: 000219753
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128648
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: -545.183201838 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7742 -2.2121 0.0007 2.8357

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3528 -69.8870 -72.1024 10.9311 -0.0016 -0.0039

JOB |

Energies

Energy Value Units
SCF Done: -545.183198867 Eh
Zero-point correction 0.163800 Eh
Thermal correction to Energy 0.174713 Eh
Thermal correction to Enthalpy 0.175657 Eh
Thermal correction to Gibbs Free Energy 0.126456 Eh
Sum of electronic and zero-point Energies -545.019399 Eh
Sum of electronic and thermal Energies -545.008486 Eh
Sum of electronic and thermal Enthalpies -545.007541 Eh
Sum of electronic and thermal Free Energies -545.056743 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8397 -2.1581 -0.0007 2.8358

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.8497 -70.6867 -72.1023 -10.4165 -0.0016 0.0036

Report data Creative Commons License
This HTML file Creative Commons License