GENERAL INFO

Title: 000028432
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23085
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 16 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: -836.170830053 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8616 -7.7782 -2.6063 8.2484

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3737 -125.6937 -107.6849 3.1046 2.6054 0.7419

JOB |

Energies

Energy Value Units
SCF Done: -836.170825918 Eh
Zero-point correction 0.277637 Eh
Thermal correction to Energy 0.295860 Eh
Thermal correction to Enthalpy 0.296805 Eh
Thermal correction to Gibbs Free Energy 0.227803 Eh
Sum of electronic and zero-point Energies -835.893189 Eh
Sum of electronic and thermal Energies -835.874965 Eh
Sum of electronic and thermal Enthalpies -835.874021 Eh
Sum of electronic and thermal Free Energies -835.943023 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1296 -6.8703 4.4227 8.2484

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4646 -124.6625 -108.4498 -0.7608 2.8371 3.6498

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