GENERAL INFO

Title: 000090246
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57480
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 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: -708.635854776 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4337 -1.0073 0.2318 1.1210

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.6735 -62.9449 -56.0770 -0.7673 3.1604 0.8875

JOB |

Energies

Energy Value Units
SCF Done: -708.635879810 Eh
Zero-point correction 0.167918 Eh
Thermal correction to Energy 0.178633 Eh
Thermal correction to Enthalpy 0.179577 Eh
Thermal correction to Gibbs Free Energy 0.131039 Eh
Sum of electronic and zero-point Energies -708.467962 Eh
Sum of electronic and thermal Energies -708.457247 Eh
Sum of electronic and thermal Enthalpies -708.456303 Eh
Sum of electronic and thermal Free Energies -708.504840 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3332 -1.0289 0.2932 1.1206

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.7306 -62.7785 -56.2311 -1.9732 3.3720 1.0121

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