GENERAL INFO

Title: 000100791
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81245
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 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: -715.810789477 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8039 3.1014 -0.7507 3.2907

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4356 -91.1744 -99.2287 -1.7060 -3.8286 3.6340

JOB |

Energies

Energy Value Units
SCF Done: -715.810786843 Eh
Zero-point correction 0.218979 Eh
Thermal correction to Energy 0.233012 Eh
Thermal correction to Enthalpy 0.233957 Eh
Thermal correction to Gibbs Free Energy 0.176266 Eh
Sum of electronic and zero-point Energies -715.591808 Eh
Sum of electronic and thermal Energies -715.577774 Eh
Sum of electronic and thermal Enthalpies -715.576830 Eh
Sum of electronic and thermal Free Energies -715.634520 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8398 3.0534 0.8942 3.2906

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5529 -91.1301 -99.3969 1.8602 -3.8561 -3.2170

Report data Creative Commons License
This HTML file Creative Commons License