GENERAL INFO

Title: 000092640
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59857
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 22 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: -980.027634631 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0037 0.2148 -1.7006 3.4584

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3873 -96.5644 -95.6933 0.0888 -6.9189 3.9289

JOB |

Energies

Energy Value Units
SCF Done: -980.027631359 Eh
Zero-point correction 0.310023 Eh
Thermal correction to Energy 0.328736 Eh
Thermal correction to Enthalpy 0.329680 Eh
Thermal correction to Gibbs Free Energy 0.259405 Eh
Sum of electronic and zero-point Energies -979.717608 Eh
Sum of electronic and thermal Energies -979.698895 Eh
Sum of electronic and thermal Enthalpies -979.697951 Eh
Sum of electronic and thermal Free Energies -979.768227 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9460 0.1657 -1.8041 3.4584

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6050 -96.3234 -96.5926 -0.2119 -6.8408 4.0173

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