GENERAL INFO

Title: 000142253
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76531
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: -708.619140884 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6361 1.1441 -0.3361 1.3515

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.9593 -60.8516 -57.5654 -4.1779 -0.9039 -2.2135

JOB |

Energies

Energy Value Units
SCF Done: -708.619129165 Eh
Zero-point correction 0.170499 Eh
Thermal correction to Energy 0.179866 Eh
Thermal correction to Enthalpy 0.180810 Eh
Thermal correction to Gibbs Free Energy 0.135979 Eh
Sum of electronic and zero-point Energies -708.448630 Eh
Sum of electronic and thermal Energies -708.439263 Eh
Sum of electronic and thermal Enthalpies -708.438319 Eh
Sum of electronic and thermal Free Energies -708.483150 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5730 -1.0553 -0.6193 1.3511

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.3845 -61.0024 -56.6621 -4.6675 -0.2526 1.5185

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