GENERAL INFO

Title: 000020894
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14723
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 15 N 5
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: -510.747238735 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2484 0.5399 -0.2910 1.3910

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.9921 -60.0882 -71.2431 -7.1117 3.7397 -4.4314

JOB |

Energies

Energy Value Units
SCF Done: -510.747236714 Eh
Zero-point correction 0.220763 Eh
Thermal correction to Energy 0.234451 Eh
Thermal correction to Enthalpy 0.235396 Eh
Thermal correction to Gibbs Free Energy 0.181990 Eh
Sum of electronic and zero-point Energies -510.526474 Eh
Sum of electronic and thermal Energies -510.512785 Eh
Sum of electronic and thermal Enthalpies -510.511841 Eh
Sum of electronic and thermal Free Energies -510.565247 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2732 -0.5586 0.0258 1.3906

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.3165 -59.0076 -72.8590 7.7416 -0.0781 0.0699

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