GENERAL INFO

Title: 000003626
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1823
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 16 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: -644.985440377 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1051 0.9328 0.7635 2.4258

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.7117 -75.5966 -72.6545 5.4483 -10.2773 7.6940

JOB |

Energies

Energy Value Units
SCF Done: -644.985445589 Eh
Zero-point correction 0.242688 Eh
Thermal correction to Energy 0.258787 Eh
Thermal correction to Enthalpy 0.259732 Eh
Thermal correction to Gibbs Free Energy 0.196670 Eh
Sum of electronic and zero-point Energies -644.742758 Eh
Sum of electronic and thermal Energies -644.726658 Eh
Sum of electronic and thermal Enthalpies -644.725714 Eh
Sum of electronic and thermal Free Energies -644.788776 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1154 -1.0977 0.4513 2.4256

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.2768 -71.6123 -77.1436 2.4963 10.9165 -7.4912

Report data Creative Commons License
This HTML file Creative Commons License