GENERAL INFO

Title: 000160141
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96273
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: -708.609040700 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1991 -3.2204 -1.8347 4.8960

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8271 -58.7977 -56.7744 -8.2643 0.2155 -0.6582

JOB |

Energies

Energy Value Units
SCF Done: -708.608996867 Eh
Zero-point correction 0.166807 Eh
Thermal correction to Energy 0.177862 Eh
Thermal correction to Enthalpy 0.178806 Eh
Thermal correction to Gibbs Free Energy 0.128217 Eh
Sum of electronic and zero-point Energies -708.442189 Eh
Sum of electronic and thermal Energies -708.431135 Eh
Sum of electronic and thermal Enthalpies -708.430191 Eh
Sum of electronic and thermal Free Energies -708.480780 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9078 3.3011 2.1488 4.8959

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5938 -60.2740 -56.6919 9.2011 0.7328 -0.9505

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