GENERAL INFO

Title: 000138678
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71903
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 12 S 4
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: -1789.36217444 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 -0.0001 0.0000 0.0005

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7775 -76.8416 -94.5435 0.0006 -0.0379 0.0133

JOB |

Energies

Energy Value Units
SCF Done: -1789.36217367 Eh
Zero-point correction 0.158545 Eh
Thermal correction to Energy 0.173008 Eh
Thermal correction to Enthalpy 0.173952 Eh
Thermal correction to Gibbs Free Energy 0.116188 Eh
Sum of electronic and zero-point Energies -1789.203628 Eh
Sum of electronic and thermal Energies -1789.189166 Eh
Sum of electronic and thermal Enthalpies -1789.188222 Eh
Sum of electronic and thermal Free Energies -1789.245986 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 0.0001 0.0000 0.0005

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7774 -76.8416 -94.5436 -0.0001 -0.0016 0.0007

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