GENERAL INFO

Title: 000001484
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/867
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 14 N 6
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: -793.182994320 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4322 0.1580 0.0690 2.4383

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8027 -93.0943 -106.2055 -0.2845 1.1918 2.1755

JOB |

Energies

Energy Value Units
SCF Done: -793.183007871 Eh
Zero-point correction 0.256660 Eh
Thermal correction to Energy 0.272073 Eh
Thermal correction to Enthalpy 0.273017 Eh
Thermal correction to Gibbs Free Energy 0.214116 Eh
Sum of electronic and zero-point Energies -792.926348 Eh
Sum of electronic and thermal Energies -792.910935 Eh
Sum of electronic and thermal Enthalpies -792.909991 Eh
Sum of electronic and thermal Free Energies -792.968892 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4314 0.1720 0.0666 2.4384

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5489 -93.3287 -105.9628 -0.3204 1.2794 2.7728

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