GENERAL INFO

Title: 000171401
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107988
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: -594.214738099 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5246 0.7374 -2.1062 2.2924

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.9882 -46.0544 -48.4075 -0.6294 2.1784 0.8883

JOB |

Energies

Energy Value Units
SCF Done: -594.214718307 Eh
Zero-point correction 0.137401 Eh
Thermal correction to Energy 0.144719 Eh
Thermal correction to Enthalpy 0.145663 Eh
Thermal correction to Gibbs Free Energy 0.106286 Eh
Sum of electronic and zero-point Energies -594.077318 Eh
Sum of electronic and thermal Energies -594.070000 Eh
Sum of electronic and thermal Enthalpies -594.069055 Eh
Sum of electronic and thermal Free Energies -594.108432 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9610 2.0357 -0.4320 2.2923

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.8592 -46.8191 -45.8114 -2.7173 0.5677 0.2321

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