GENERAL INFO

Title: 000234013
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138319
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H13N7
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: -618.822444986 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3913 -2.8102 0.2705 2.8501

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9025 -73.2884 -74.0654 1.4815 0.2577 1.2352

JOB |

Energies

Energy Value Units
SCF Done: -618.822416041 Eh
Zero-point correction 0.211812 Eh
Thermal correction to Energy 0.225835 Eh
Thermal correction to Enthalpy 0.226779 Eh
Thermal correction to Gibbs Free Energy 0.172010 Eh
Sum of electronic and zero-point Energies -618.610604 Eh
Sum of electronic and thermal Energies -618.596581 Eh
Sum of electronic and thermal Enthalpies -618.595637 Eh
Sum of electronic and thermal Free Energies -618.650406 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3098 -2.6492 -1.0046 2.8501

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8969 -74.6103 -73.4150 0.4760 1.4717 0.5368

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