GENERAL INFO

Title: 000137564
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70912
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 10 S 5
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: -2186.14091887 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1576 -0.8010 2.1568 2.3061

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3414 -93.5697 -100.3258 5.6956 7.6866 2.8411

JOB |

Energies

Energy Value Units
SCF Done: -2186.14090594 Eh
Zero-point correction 0.143106 Eh
Thermal correction to Energy 0.156189 Eh
Thermal correction to Enthalpy 0.157133 Eh
Thermal correction to Gibbs Free Energy 0.102468 Eh
Sum of electronic and zero-point Energies -2185.997800 Eh
Sum of electronic and thermal Energies -2185.984717 Eh
Sum of electronic and thermal Enthalpies -2185.983773 Eh
Sum of electronic and thermal Free Energies -2186.038438 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1703 0.8258 2.1464 2.3061

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5392 -92.2677 -99.2036 3.5309 -7.0364 -4.2960

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