GENERAL INFO

Title: 000253414
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158210
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14N6
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: -869.212297753 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7017 -2.9025 2.7267 6.9548

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.3579 -114.5530 -112.4271 -5.6909 7.9758 3.5798

JOB |

Energies

Energy Value Units
SCF Done: -869.212313976 Eh
Zero-point correction 0.263707 Eh
Thermal correction to Energy 0.280721 Eh
Thermal correction to Enthalpy 0.281665 Eh
Thermal correction to Gibbs Free Energy 0.215095 Eh
Sum of electronic and zero-point Energies -868.948607 Eh
Sum of electronic and thermal Energies -868.931593 Eh
Sum of electronic and thermal Enthalpies -868.930648 Eh
Sum of electronic and thermal Free Energies -868.997219 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5087 3.7310 -2.0262 6.9550

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0115 -117.2881 -110.2224 8.8672 -4.6567 3.0762

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