GENERAL INFO

Title: 000012528
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12706
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 14 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: -634.675109748 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2134 -1.7699 0.0000 1.7827

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.9098 -54.4557 -53.8587 2.5736 0.0108 -0.0096

JOB |

Energies

Energy Value Units
SCF Done: -634.675112641 Eh
Zero-point correction 0.186806 Eh
Thermal correction to Energy 0.197305 Eh
Thermal correction to Enthalpy 0.198249 Eh
Thermal correction to Gibbs Free Energy 0.149624 Eh
Sum of electronic and zero-point Energies -634.488307 Eh
Sum of electronic and thermal Energies -634.477808 Eh
Sum of electronic and thermal Enthalpies -634.476864 Eh
Sum of electronic and thermal Free Energies -634.525489 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2281 1.7681 0.0009 1.7827

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.8766 -54.1727 -53.8587 2.3081 -0.0021 0.0003

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