GENERAL INFO

Title: 000130475
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75656
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 13 N 5 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: -735.883397320 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5216 1.6199 1.6497 3.4211

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2606 -83.0804 -90.0131 -1.0865 -7.0007 -7.8776

JOB |

Energies

Energy Value Units
SCF Done: -735.883514203 Eh
Zero-point correction 0.222940 Eh
Thermal correction to Energy 0.236719 Eh
Thermal correction to Enthalpy 0.237663 Eh
Thermal correction to Gibbs Free Energy 0.179661 Eh
Sum of electronic and zero-point Energies -735.660574 Eh
Sum of electronic and thermal Energies -735.646795 Eh
Sum of electronic and thermal Enthalpies -735.645851 Eh
Sum of electronic and thermal Free Energies -735.703853 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4868 1.5986 -1.7217 3.4211

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0896 -82.4088 -90.4596 0.8252 -7.3111 7.3980

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