GENERAL INFO

Title: 000271921
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171669
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14N6
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: -793.139572949 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6111 -3.5148 2.4269 4.5650

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2223 -101.3675 -102.8284 -11.5908 2.7275 -1.7375

JOB |

Energies

Energy Value Units
SCF Done: -793.139551112 Eh
Zero-point correction 0.250800 Eh
Thermal correction to Energy 0.267958 Eh
Thermal correction to Enthalpy 0.268902 Eh
Thermal correction to Gibbs Free Energy 0.206283 Eh
Sum of electronic and zero-point Energies -792.888751 Eh
Sum of electronic and thermal Energies -792.871593 Eh
Sum of electronic and thermal Enthalpies -792.870649 Eh
Sum of electronic and thermal Free Energies -792.933268 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6281 -4.2338 0.5148 4.5652

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4620 -99.7727 -105.5445 10.7509 -7.2956 1.6271

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