GENERAL INFO

Title: 000010925
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6279
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: -595.418585479 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0028 0.8303 0.3736 2.2001

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.5869 -46.1798 -47.2835 -2.9781 -1.4789 1.3648

JOB |

Energies

Energy Value Units
SCF Done: -595.418598550 Eh
Zero-point correction 0.156977 Eh
Thermal correction to Energy 0.165645 Eh
Thermal correction to Enthalpy 0.166589 Eh
Thermal correction to Gibbs Free Energy 0.123749 Eh
Sum of electronic and zero-point Energies -595.261621 Eh
Sum of electronic and thermal Energies -595.252953 Eh
Sum of electronic and thermal Enthalpies -595.252009 Eh
Sum of electronic and thermal Free Energies -595.294850 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9774 -0.8827 0.3886 2.2001

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.7049 -46.3528 -47.2858 -2.8469 1.3300 -1.3255

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