GENERAL INFO

Title: 000023734
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15876
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 22 O 1 S 2
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: -1302.85121164 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2429 0.2034 -0.0137 2.2521

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1966 -109.1532 -102.9176 -4.4981 0.0499 -0.0076

JOB |

Energies

Energy Value Units
SCF Done: -1302.85121174 Eh
Zero-point correction 0.308329 Eh
Thermal correction to Energy 0.327108 Eh
Thermal correction to Enthalpy 0.328052 Eh
Thermal correction to Gibbs Free Energy 0.257876 Eh
Sum of electronic and zero-point Energies -1302.542883 Eh
Sum of electronic and thermal Energies -1302.524104 Eh
Sum of electronic and thermal Enthalpies -1302.523160 Eh
Sum of electronic and thermal Free Energies -1302.593336 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2434 -0.1983 0.0028 2.2521

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9054 -109.1280 -102.9171 4.3113 0.0082 0.0105

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