GENERAL INFO

Title: 000086080
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53816
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 12 N 4 O 3
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: -717.764279987 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.0920 1.3067 -3.3248 9.7686

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9314 -90.5660 -79.5279 2.9585 -14.0324 -6.9428

JOB |

Energies

Energy Value Units
SCF Done: -717.764209862 Eh
Zero-point correction 0.203808 Eh
Thermal correction to Energy 0.218478 Eh
Thermal correction to Enthalpy 0.219422 Eh
Thermal correction to Gibbs Free Energy 0.159459 Eh
Sum of electronic and zero-point Energies -717.560402 Eh
Sum of electronic and thermal Energies -717.545732 Eh
Sum of electronic and thermal Enthalpies -717.544787 Eh
Sum of electronic and thermal Free Energies -717.604751 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.1338 -1.8887 2.9038 9.7685

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6873 -87.6521 -82.0561 -5.5832 13.7084 -8.5682

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