GENERAL INFO

Title: 000116776
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108722
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 24 O 2 S 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: -1019.27915495 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2868 -0.2550 -0.0290 0.3849

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6407 -109.5528 -100.3664 -3.1999 0.2888 0.5515

JOB |

Energies

Energy Value Units
SCF Done: -1019.27914804 Eh
Zero-point correction 0.339374 Eh
Thermal correction to Energy 0.360162 Eh
Thermal correction to Enthalpy 0.361106 Eh
Thermal correction to Gibbs Free Energy 0.283463 Eh
Sum of electronic and zero-point Energies -1018.939774 Eh
Sum of electronic and thermal Energies -1018.918986 Eh
Sum of electronic and thermal Enthalpies -1018.918042 Eh
Sum of electronic and thermal Free Energies -1018.995685 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2859 0.2544 0.0412 0.3849

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6360 -109.5761 -100.3347 3.0973 -0.1711 0.1235

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