GENERAL INFO

Title: 000140915
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73766
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 14 O 1 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: -747.878438816 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7683 1.6769 -1.6286 2.4606

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.7284 -64.1306 -63.6910 -3.9156 -0.9032 0.3165

JOB |

Energies

Energy Value Units
SCF Done: -747.878444513 Eh
Zero-point correction 0.197739 Eh
Thermal correction to Energy 0.208428 Eh
Thermal correction to Enthalpy 0.209373 Eh
Thermal correction to Gibbs Free Energy 0.162343 Eh
Sum of electronic and zero-point Energies -747.680706 Eh
Sum of electronic and thermal Energies -747.670016 Eh
Sum of electronic and thermal Enthalpies -747.669072 Eh
Sum of electronic and thermal Free Energies -747.716102 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3724 1.8334 1.5984 2.4607

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5234 -61.8673 -63.5635 3.9450 -1.0091 -0.1780

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