GENERAL INFO

Title: 000261431
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169187
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: -794.346427305 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 0.0000 0.0835 0.0835

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3265 -101.8579 -109.3160 6.0022 0.0090 -0.0234

JOB |

Energies

Energy Value Units
SCF Done: -794.346391401 Eh
Zero-point correction 0.271435 Eh
Thermal correction to Energy 0.288329 Eh
Thermal correction to Enthalpy 0.289273 Eh
Thermal correction to Gibbs Free Energy 0.225453 Eh
Sum of electronic and zero-point Energies -794.074956 Eh
Sum of electronic and thermal Energies -794.058063 Eh
Sum of electronic and thermal Enthalpies -794.057118 Eh
Sum of electronic and thermal Free Energies -794.120938 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 0.0003 0.0835 0.0835

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8764 -102.3107 -109.2808 4.8806 -0.0131 0.0049

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