GENERAL INFO

Title: 000134982
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70208
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14 N 4 O 1
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: -835.008931292 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7021 -1.0880 -0.0117 4.8263

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5958 -109.1978 -107.9946 -3.1560 -0.0480 0.0030

JOB |

Energies

Energy Value Units
SCF Done: -835.008937120 Eh
Zero-point correction 0.256333 Eh
Thermal correction to Energy 0.272185 Eh
Thermal correction to Enthalpy 0.273129 Eh
Thermal correction to Gibbs Free Energy 0.211750 Eh
Sum of electronic and zero-point Energies -834.752605 Eh
Sum of electronic and thermal Energies -834.736752 Eh
Sum of electronic and thermal Enthalpies -834.735808 Eh
Sum of electronic and thermal Free Energies -834.797187 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6799 -1.1792 0.0170 4.8262

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4112 -109.0041 -107.9945 4.0430 -0.0614 0.0013

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