GENERAL INFO

Title: 000009094
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8312
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -785.933623569 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5212 0.9519 0.2849 1.1220

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.3642 -68.3201 -74.1334 1.4287 -1.7843 -0.5773

JOB |

Energies

Energy Value Units
SCF Done: -785.933713282 Eh
Zero-point correction 0.207272 Eh
Thermal correction to Energy 0.216874 Eh
Thermal correction to Enthalpy 0.217818 Eh
Thermal correction to Gibbs Free Energy 0.172741 Eh
Sum of electronic and zero-point Energies -785.726442 Eh
Sum of electronic and thermal Energies -785.716840 Eh
Sum of electronic and thermal Enthalpies -785.715895 Eh
Sum of electronic and thermal Free Energies -785.760972 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4968 0.8833 -0.4804 1.1215

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.3238 -71.7431 -70.6573 0.3487 -1.6994 -2.9765

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