GENERAL INFO

Title: 000079379
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51395
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -709.815748387 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8814 -1.5002 0.2559 2.4199

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.1889 -56.8077 -63.7367 -4.7647 5.3797 0.9285

JOB |

Energies

Energy Value Units
SCF Done: -709.815801414 Eh
Zero-point correction 0.190553 Eh
Thermal correction to Energy 0.201462 Eh
Thermal correction to Enthalpy 0.202406 Eh
Thermal correction to Gibbs Free Energy 0.154825 Eh
Sum of electronic and zero-point Energies -709.625249 Eh
Sum of electronic and thermal Energies -709.614339 Eh
Sum of electronic and thermal Enthalpies -709.613395 Eh
Sum of electronic and thermal Free Energies -709.660976 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8685 -1.0502 1.1226 2.4196

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.0755 -61.5071 -58.5728 7.7682 -0.2517 -2.6612

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