GENERAL INFO

Title: 000015367
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12492
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 10 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: -594.234489122 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0549 -0.0029 0.7066 2.1730

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.1787 -41.5954 -45.8600 -0.0124 0.7084 0.0009

JOB |

Energies

Energy Value Units
SCF Done: -594.234496820 Eh
Zero-point correction 0.140323 Eh
Thermal correction to Energy 0.146532 Eh
Thermal correction to Enthalpy 0.147476 Eh
Thermal correction to Gibbs Free Energy 0.110442 Eh
Sum of electronic and zero-point Energies -594.094173 Eh
Sum of electronic and thermal Energies -594.087965 Eh
Sum of electronic and thermal Enthalpies -594.087021 Eh
Sum of electronic and thermal Free Energies -594.124055 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0816 0.0001 0.6230 2.1728

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.2637 -41.5954 -45.7830 -0.0005 -0.3426 0.0001

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