GENERAL INFO

Title: 000082625
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52193
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: -1019.28382352 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6276 -1.4181 -1.8387 3.5066

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2288 -99.5405 -104.4573 -14.9301 -12.0778 -0.4954

JOB |

Energies

Energy Value Units
SCF Done: -1019.28387734 Eh
Zero-point correction 0.339811 Eh
Thermal correction to Energy 0.359887 Eh
Thermal correction to Enthalpy 0.360831 Eh
Thermal correction to Gibbs Free Energy 0.286173 Eh
Sum of electronic and zero-point Energies -1018.944066 Eh
Sum of electronic and thermal Energies -1018.923990 Eh
Sum of electronic and thermal Enthalpies -1018.923046 Eh
Sum of electronic and thermal Free Energies -1018.997704 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6548 1.5853 1.6536 3.5064

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7228 -98.8038 -104.3915 15.3323 9.8643 -0.8489

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