GENERAL INFO

Title: 000243157
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147938
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H14N4O
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: -606.707621186 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.6834 -5.4826 -1.6781 11.2536

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2100 -72.4714 -75.7530 -15.1980 1.0037 -9.6046

JOB |

Energies

Energy Value Units
SCF Done: -606.707633183 Eh
Zero-point correction 0.223424 Eh
Thermal correction to Energy 0.237621 Eh
Thermal correction to Enthalpy 0.238565 Eh
Thermal correction to Gibbs Free Energy 0.181158 Eh
Sum of electronic and zero-point Energies -606.484209 Eh
Sum of electronic and thermal Energies -606.470013 Eh
Sum of electronic and thermal Enthalpies -606.469068 Eh
Sum of electronic and thermal Free Energies -606.526475 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.2512 2.9063 -3.6214 11.2538

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6190 -62.6977 -82.2863 -11.2313 7.1717 0.4414

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