GENERAL INFO

Title: 000138110
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70456
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: -594.203983785 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2098 -1.6412 -0.3519 1.6916

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.0689 -47.3726 -45.8146 -3.2808 -1.2521 -1.5118

JOB |

Energies

Energy Value Units
SCF Done: -594.203980376 Eh
Zero-point correction 0.134937 Eh
Thermal correction to Energy 0.143681 Eh
Thermal correction to Enthalpy 0.144625 Eh
Thermal correction to Gibbs Free Energy 0.100791 Eh
Sum of electronic and zero-point Energies -594.069043 Eh
Sum of electronic and thermal Energies -594.060299 Eh
Sum of electronic and thermal Enthalpies -594.059355 Eh
Sum of electronic and thermal Free Energies -594.103189 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2384 1.6735 0.0689 1.6918

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.0788 -47.4092 -45.3096 3.0994 0.8505 -0.9150

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