GENERAL INFO

Title: 000250701
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155675
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H12N6O4
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: -864.118656423 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 1.6983 -0.0002 1.6983

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7156 -108.6621 -95.9745 -0.0026 -6.0260 0.0053

JOB |

Energies

Energy Value Units
SCF Done: -864.118650073 Eh
Zero-point correction 0.209404 Eh
Thermal correction to Energy 0.226991 Eh
Thermal correction to Enthalpy 0.227935 Eh
Thermal correction to Gibbs Free Energy 0.160423 Eh
Sum of electronic and zero-point Energies -863.909246 Eh
Sum of electronic and thermal Energies -863.891660 Eh
Sum of electronic and thermal Enthalpies -863.890715 Eh
Sum of electronic and thermal Free Energies -863.958227 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -1.6984 0.0002 1.6984

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9707 -108.7230 -95.7196 0.0026 6.1515 -0.0017

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