GENERAL INFO

Title: 000015510
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12381
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: -594.223342058 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0559 -0.8463 1.3930 1.9421

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.3209 -44.1836 -45.9760 -3.2489 1.2305 0.4604

JOB |

Energies

Energy Value Units
SCF Done: -594.223261453 Eh
Zero-point correction 0.137093 Eh
Thermal correction to Energy 0.143964 Eh
Thermal correction to Enthalpy 0.144908 Eh
Thermal correction to Gibbs Free Energy 0.105592 Eh
Sum of electronic and zero-point Energies -594.086169 Eh
Sum of electronic and thermal Energies -594.079298 Eh
Sum of electronic and thermal Enthalpies -594.078354 Eh
Sum of electronic and thermal Free Energies -594.117669 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2179 0.8851 1.2263 1.9417

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.6454 -44.4284 -45.4871 -3.1179 -0.5285 0.0440

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