GENERAL INFO

Title: 000029044
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22639
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: -708.578503311 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3394 -2.9589 -0.6864 3.3197

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.9011 -55.7412 -57.3516 0.1752 -3.9328 0.7145

JOB |

Energies

Energy Value Units
SCF Done: -708.578516719 Eh
Zero-point correction 0.167114 Eh
Thermal correction to Energy 0.178210 Eh
Thermal correction to Enthalpy 0.179154 Eh
Thermal correction to Gibbs Free Energy 0.127532 Eh
Sum of electronic and zero-point Energies -708.411402 Eh
Sum of electronic and thermal Energies -708.400307 Eh
Sum of electronic and thermal Enthalpies -708.399362 Eh
Sum of electronic and thermal Free Energies -708.450984 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2581 2.8821 1.0633 3.3196

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.3924 -55.8314 -57.0568 -0.1585 3.9465 1.0741

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