GENERAL INFO

Title: 000244644
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149075
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12N6
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: -715.885748699 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8677 2.7865 0.2368 4.0056

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7015 -67.8952 -99.0700 7.4487 -0.1225 3.7767

JOB |

Energies

Energy Value Units
SCF Done: -715.885775009 Eh
Zero-point correction 0.221304 Eh
Thermal correction to Energy 0.235625 Eh
Thermal correction to Enthalpy 0.236569 Eh
Thermal correction to Gibbs Free Energy 0.180571 Eh
Sum of electronic and zero-point Energies -715.664471 Eh
Sum of electronic and thermal Energies -715.650150 Eh
Sum of electronic and thermal Enthalpies -715.649206 Eh
Sum of electronic and thermal Free Energies -715.705204 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9217 -2.7407 -0.0015 4.0059

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7892 -67.7216 -99.5782 7.4187 0.0125 0.0092

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