GENERAL INFO

Title: 000296149
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186443
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12N4
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: -606.442446282 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5087 -1.9407 -6.5620 7.2883

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5856 -78.8158 -81.4426 -3.2298 -22.5166 4.3807

JOB |

Energies

Energy Value Units
SCF Done: -606.442455131 Eh
Zero-point correction 0.205433 Eh
Thermal correction to Energy 0.219877 Eh
Thermal correction to Enthalpy 0.220821 Eh
Thermal correction to Gibbs Free Energy 0.163605 Eh
Sum of electronic and zero-point Energies -606.237023 Eh
Sum of electronic and thermal Energies -606.222578 Eh
Sum of electronic and thermal Enthalpies -606.221634 Eh
Sum of electronic and thermal Free Energies -606.278850 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3880 5.5023 -4.1398 7.2880

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1375 -75.8214 -86.2485 -16.6498 16.6547 1.0673

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