GENERAL INFO

Title: 000089022
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56096
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 N 6 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: -793.368160701 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5042 -2.4139 2.6485 3.8864

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4877 -76.4255 -105.1120 -1.9311 9.7034 2.4612

JOB |

Energies

Energy Value Units
SCF Done: -793.368167208 Eh
Zero-point correction 0.264459 Eh
Thermal correction to Energy 0.283007 Eh
Thermal correction to Enthalpy 0.283951 Eh
Thermal correction to Gibbs Free Energy 0.216940 Eh
Sum of electronic and zero-point Energies -793.103709 Eh
Sum of electronic and thermal Energies -793.085160 Eh
Sum of electronic and thermal Enthalpies -793.084216 Eh
Sum of electronic and thermal Free Energies -793.151228 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5588 -2.4597 -2.5735 3.8863

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9886 -76.2415 -106.1440 1.6799 9.5662 -2.8880

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