GENERAL INFO

Title: 000020063
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15106
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 12 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: -595.424161693 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2356 1.7270 -0.0008 1.7430

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.2758 -47.8866 -47.4921 1.9843 -0.0014 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -595.424166818 Eh
Zero-point correction 0.158919 Eh
Thermal correction to Energy 0.167987 Eh
Thermal correction to Enthalpy 0.168931 Eh
Thermal correction to Gibbs Free Energy 0.124286 Eh
Sum of electronic and zero-point Energies -595.265247 Eh
Sum of electronic and thermal Energies -595.256180 Eh
Sum of electronic and thermal Enthalpies -595.255236 Eh
Sum of electronic and thermal Free Energies -595.299881 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2631 1.7230 -0.0002 1.7430

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.2858 -47.5806 -47.4921 1.8757 -0.0004 0.0001

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