GENERAL INFO

Title: 000135699
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68742
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 10 N 6
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: -600.498649862 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1381 -3.3417 -0.0094 6.9888

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0039 -51.3287 -79.6911 -0.8460 -0.0062 0.0366

JOB |

Energies

Energy Value Units
SCF Done: -600.498649939 Eh
Zero-point correction 0.180554 Eh
Thermal correction to Energy 0.192571 Eh
Thermal correction to Enthalpy 0.193515 Eh
Thermal correction to Gibbs Free Energy 0.142366 Eh
Sum of electronic and zero-point Energies -600.318096 Eh
Sum of electronic and thermal Energies -600.306079 Eh
Sum of electronic and thermal Enthalpies -600.305135 Eh
Sum of electronic and thermal Free Energies -600.356284 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1004 -3.4100 -0.0118 6.9888

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8705 -51.4042 -79.6911 0.1065 -0.0035 0.0392

Report data Creative Commons License
This HTML file Creative Commons License