GENERAL INFO

Title: 000145101
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79576
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: -645.018356588 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0511 -2.0790 0.9349 2.2801

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2235 -76.2210 -81.1920 6.3867 14.1800 -2.3439

JOB |

Energies

Energy Value Units
SCF Done: -645.018284562 Eh
Zero-point correction 0.243747 Eh
Thermal correction to Energy 0.259884 Eh
Thermal correction to Enthalpy 0.260828 Eh
Thermal correction to Gibbs Free Energy 0.198295 Eh
Sum of electronic and zero-point Energies -644.774537 Eh
Sum of electronic and thermal Energies -644.758401 Eh
Sum of electronic and thermal Enthalpies -644.757457 Eh
Sum of electronic and thermal Free Energies -644.819989 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0059 0.0184 -2.2795 2.2796

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5531 -83.7868 -76.0817 -14.5203 -0.0981 -0.0573

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