GENERAL INFO

Title: 000056943
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36199
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 22 O 3 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: -1055.14873876 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7616 -0.8709 -1.7321 2.0829

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4117 -98.3219 -102.0670 -10.9555 2.5801 5.0823

JOB |

Energies

Energy Value Units
SCF Done: -1055.14874935 Eh
Zero-point correction 0.316544 Eh
Thermal correction to Energy 0.334612 Eh
Thermal correction to Enthalpy 0.335556 Eh
Thermal correction to Gibbs Free Energy 0.268188 Eh
Sum of electronic and zero-point Energies -1054.832206 Eh
Sum of electronic and thermal Energies -1054.814137 Eh
Sum of electronic and thermal Enthalpies -1054.813193 Eh
Sum of electronic and thermal Free Energies -1054.880562 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8336 1.2037 -1.4817 2.0831

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0746 -97.0165 -103.6541 -10.6404 -4.9051 -4.0010

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