GENERAL INFO

Title: 000126879
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67854
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 15 N 3 O 1
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: -476.501903186 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0731 -0.0635 -2.3230 3.1142

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.6247 -56.2843 -63.3334 -1.9858 9.7042 8.3700

JOB |

Energies

Energy Value Units
SCF Done: -476.501883530 Eh
Zero-point correction 0.218193 Eh
Thermal correction to Energy 0.230918 Eh
Thermal correction to Enthalpy 0.231862 Eh
Thermal correction to Gibbs Free Energy 0.178042 Eh
Sum of electronic and zero-point Energies -476.283691 Eh
Sum of electronic and thermal Energies -476.270965 Eh
Sum of electronic and thermal Enthalpies -476.270021 Eh
Sum of electronic and thermal Free Energies -476.323841 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1702 -0.1506 -2.2282 3.1140

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.3859 -55.2277 -63.6007 -1.7734 9.8101 8.1958

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