GENERAL INFO

Title: 000175606
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107074
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 20 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: -1016.88331619 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8074 -2.6273 0.4427 5.4964

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2342 -104.2842 -91.8950 -0.0305 -3.5948 -1.0057

JOB |

Energies

Energy Value Units
SCF Done: -1016.88336690 Eh
Zero-point correction 0.296339 Eh
Thermal correction to Energy 0.313611 Eh
Thermal correction to Enthalpy 0.314555 Eh
Thermal correction to Gibbs Free Energy 0.251066 Eh
Sum of electronic and zero-point Energies -1016.587027 Eh
Sum of electronic and thermal Energies -1016.569756 Eh
Sum of electronic and thermal Enthalpies -1016.568812 Eh
Sum of electronic and thermal Free Energies -1016.632301 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8046 -1.5282 -2.1895 5.4967

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1016 -92.3182 -103.0216 2.3230 0.8422 -2.8503

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