GENERAL INFO

Title: 000294568
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186134
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H14S
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: -634.672768632 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8197 -0.3534 -1.5411 1.7810

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.7486 -54.7456 -54.2629 1.1623 5.2830 0.0600

JOB |

Energies

Energy Value Units
SCF Done: -634.672775393 Eh
Zero-point correction 0.186309 Eh
Thermal correction to Energy 0.196757 Eh
Thermal correction to Enthalpy 0.197701 Eh
Thermal correction to Gibbs Free Energy 0.149620 Eh
Sum of electronic and zero-point Energies -634.486466 Eh
Sum of electronic and thermal Energies -634.476019 Eh
Sum of electronic and thermal Enthalpies -634.475074 Eh
Sum of electronic and thermal Free Energies -634.523155 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8744 0.0735 1.5496 1.7808

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.6016 -54.7472 -53.8133 0.2039 4.9919 0.0358

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