GENERAL INFO

Title: 000027134
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18705
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 12 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: -821.804434072 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7961 -0.1706 1.4883 2.3388

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.8656 -66.0934 -69.6205 -10.7532 -1.1386 -1.9045

JOB |

Energies

Energy Value Units
SCF Done: -821.804416819 Eh
Zero-point correction 0.177257 Eh
Thermal correction to Energy 0.189914 Eh
Thermal correction to Enthalpy 0.190858 Eh
Thermal correction to Gibbs Free Energy 0.135415 Eh
Sum of electronic and zero-point Energies -821.627160 Eh
Sum of electronic and thermal Energies -821.614503 Eh
Sum of electronic and thermal Enthalpies -821.613559 Eh
Sum of electronic and thermal Free Energies -821.669002 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8083 0.2873 1.4547 2.3386

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.4712 -65.5109 -69.8917 -10.8566 2.5222 1.6172

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