GENERAL INFO

Title: 000228023
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142679
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H12N6
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: -639.746994943 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0071 -4.6123 0.0020 4.6123

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.2954 -81.1688 -78.0955 -0.0714 -7.7562 0.0132

JOB |

Energies

Energy Value Units
SCF Done: -639.747002593 Eh
Zero-point correction 0.207638 Eh
Thermal correction to Energy 0.221930 Eh
Thermal correction to Enthalpy 0.222874 Eh
Thermal correction to Gibbs Free Energy 0.166555 Eh
Sum of electronic and zero-point Energies -639.539364 Eh
Sum of electronic and thermal Energies -639.525073 Eh
Sum of electronic and thermal Enthalpies -639.524129 Eh
Sum of electronic and thermal Free Energies -639.580448 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.0002 4.6122 4.6122

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.1198 -78.2704 -83.0316 -7.2912 0.0001 0.0001

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