GENERAL INFO

Title: 000004516
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4885
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -606.772613052 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6118 -5.7817 2.0474 8.3134

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8909 -76.0915 -75.1211 -4.5440 -5.2760 1.0545

JOB |

Energies

Energy Value Units
SCF Done: -606.772599118 Eh
Zero-point correction 0.234076 Eh
Thermal correction to Energy 0.247905 Eh
Thermal correction to Enthalpy 0.248849 Eh
Thermal correction to Gibbs Free Energy 0.193755 Eh
Sum of electronic and zero-point Energies -606.538523 Eh
Sum of electronic and thermal Energies -606.524694 Eh
Sum of electronic and thermal Enthalpies -606.523750 Eh
Sum of electronic and thermal Free Energies -606.578844 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7002 5.8610 3.5589 8.3132

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3813 -76.8881 -76.9306 -0.5734 7.4367 -2.2422

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