GENERAL INFO

Title: 000133297
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68440
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 N 4 O 2
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: -912.466540432 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9522 1.1511 -0.3228 2.2891

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0724 -123.0695 -120.9339 12.9182 -3.1438 -5.7091

JOB |

Energies

Energy Value Units
SCF Done: -912.466519162 Eh
Zero-point correction 0.306131 Eh
Thermal correction to Energy 0.325008 Eh
Thermal correction to Enthalpy 0.325952 Eh
Thermal correction to Gibbs Free Energy 0.256866 Eh
Sum of electronic and zero-point Energies -912.160388 Eh
Sum of electronic and thermal Energies -912.141511 Eh
Sum of electronic and thermal Enthalpies -912.140567 Eh
Sum of electronic and thermal Free Energies -912.209653 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0103 1.0419 -0.3349 2.2889

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6484 -124.3526 -120.7685 11.6500 -3.5358 -5.5032

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