GENERAL INFO

Title: 000140058
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73998
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: -594.198347203 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3846 -1.4995 0.0189 2.0410

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.2560 -45.0312 -48.4549 -1.2798 0.0212 -0.0298

JOB |

Energies

Energy Value Units
SCF Done: -594.198348293 Eh
Zero-point correction 0.135266 Eh
Thermal correction to Energy 0.143894 Eh
Thermal correction to Enthalpy 0.144838 Eh
Thermal correction to Gibbs Free Energy 0.100792 Eh
Sum of electronic and zero-point Energies -594.063082 Eh
Sum of electronic and thermal Energies -594.054454 Eh
Sum of electronic and thermal Enthalpies -594.053510 Eh
Sum of electronic and thermal Free Energies -594.097556 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4232 1.4630 0.0007 2.0411

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.2777 -44.6705 -48.4551 -1.1844 0.0010 -0.0068

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