GENERAL INFO

Title: 000274853
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169535
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: -715.907571549 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8955 -1.0633 -0.7794 2.3089

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2647 -79.2472 -89.2486 0.4713 0.1042 15.2594

JOB |

Energies

Energy Value Units
SCF Done: -715.907559568 Eh
Zero-point correction 0.220269 Eh
Thermal correction to Energy 0.234751 Eh
Thermal correction to Enthalpy 0.235695 Eh
Thermal correction to Gibbs Free Energy 0.178895 Eh
Sum of electronic and zero-point Energies -715.687290 Eh
Sum of electronic and thermal Energies -715.672808 Eh
Sum of electronic and thermal Enthalpies -715.671864 Eh
Sum of electronic and thermal Free Energies -715.728664 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9542 -1.2301 0.0009 2.3091

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4495 -68.2061 -100.3072 0.1993 0.0208 -0.0109

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