GENERAL INFO

Title: 000074226
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42454
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: -634.671907286 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4490 -0.3027 1.8587 1.9360

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.8944 -51.3490 -57.0300 1.9530 0.8885 0.4377

JOB |

Energies

Energy Value Units
SCF Done: -634.671902253 Eh
Zero-point correction 0.183844 Eh
Thermal correction to Energy 0.193984 Eh
Thermal correction to Enthalpy 0.194928 Eh
Thermal correction to Gibbs Free Energy 0.149596 Eh
Sum of electronic and zero-point Energies -634.488058 Eh
Sum of electronic and thermal Energies -634.477918 Eh
Sum of electronic and thermal Enthalpies -634.476974 Eh
Sum of electronic and thermal Free Energies -634.522307 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4200 -1.1269 1.5171 1.9360

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.9767 -53.3338 -54.2124 1.8367 0.8041 2.4806

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