GENERAL INFO

Title: 000032981
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22106
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 8 O 1 S 2
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: -1066.14775640 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0594 -1.0250 0.2641 1.4975

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.2348 -66.3466 -64.0121 10.8817 1.2535 -2.4385

JOB |

Energies

Energy Value Units
SCF Done: -1066.14776289 Eh
Zero-point correction 0.119562 Eh
Thermal correction to Energy 0.128629 Eh
Thermal correction to Enthalpy 0.129573 Eh
Thermal correction to Gibbs Free Energy 0.083816 Eh
Sum of electronic and zero-point Energies -1066.028201 Eh
Sum of electronic and thermal Energies -1066.019134 Eh
Sum of electronic and thermal Enthalpies -1066.018190 Eh
Sum of electronic and thermal Free Energies -1066.063947 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1315 0.7220 0.6651 1.4980

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.8729 -67.2197 -61.4827 9.6921 4.6693 1.2725

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