GENERAL INFO

Title: 000242540
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145968
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16N6
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: -794.396795710 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3716 -3.0753 0.3692 3.9011

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5436 -81.7395 -111.2599 -7.7774 0.3860 -3.9826

JOB |

Energies

Energy Value Units
SCF Done: -794.396836563 Eh
Zero-point correction 0.275611 Eh
Thermal correction to Energy 0.293460 Eh
Thermal correction to Enthalpy 0.294404 Eh
Thermal correction to Gibbs Free Energy 0.230005 Eh
Sum of electronic and zero-point Energies -794.121225 Eh
Sum of electronic and thermal Energies -794.103377 Eh
Sum of electronic and thermal Enthalpies -794.102432 Eh
Sum of electronic and thermal Free Energies -794.166831 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4207 -3.0596 0.0023 3.9014

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3281 -81.4486 -111.8083 -7.8555 -0.0600 0.0166

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