GENERAL INFO

Title: 000220445
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133431
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H22N2S
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: -977.145514645 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6492 0.7216 -1.1245 1.4855

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7967 -92.9167 -103.5918 5.0703 1.9553 -1.7922

JOB |

Energies

Energy Value Units
SCF Done: -977.145538724 Eh
Zero-point correction 0.323007 Eh
Thermal correction to Energy 0.339496 Eh
Thermal correction to Enthalpy 0.340440 Eh
Thermal correction to Gibbs Free Energy 0.281271 Eh
Sum of electronic and zero-point Energies -976.822531 Eh
Sum of electronic and thermal Energies -976.806042 Eh
Sum of electronic and thermal Enthalpies -976.805098 Eh
Sum of electronic and thermal Free Energies -976.864267 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6884 0.5685 1.1867 1.4850

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6488 -92.6554 -103.0640 -5.0852 1.7116 2.4642

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