GENERAL INFO

Title: 000081738
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52797
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 26 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: -1020.39682080 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5515 -5.6385 0.0968 6.1897

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7522 -106.9260 -104.2637 29.2569 -2.3481 -0.5956

JOB |

Energies

Energy Value Units
SCF Done: -1020.39686930 Eh
Zero-point correction 0.361648 Eh
Thermal correction to Energy 0.381921 Eh
Thermal correction to Enthalpy 0.382866 Eh
Thermal correction to Gibbs Free Energy 0.308680 Eh
Sum of electronic and zero-point Energies -1020.035221 Eh
Sum of electronic and thermal Energies -1020.014948 Eh
Sum of electronic and thermal Enthalpies -1020.014004 Eh
Sum of electronic and thermal Free Energies -1020.088189 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4700 -4.5095 3.4462 6.1898

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4596 -107.1423 -105.2220 -23.6115 15.2619 1.6205

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