GENERAL INFO

Title: 000008055
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5598
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 10 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: -1067.34557973 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0578 0.1955 -0.0044 2.0670

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7964 -69.3178 -64.5866 -3.5792 -0.0279 0.0031

JOB |

Energies

Energy Value Units
SCF Done: -1067.34558049 Eh
Zero-point correction 0.140812 Eh
Thermal correction to Energy 0.151292 Eh
Thermal correction to Enthalpy 0.152236 Eh
Thermal correction to Gibbs Free Energy 0.103322 Eh
Sum of electronic and zero-point Energies -1067.204769 Eh
Sum of electronic and thermal Energies -1067.194288 Eh
Sum of electronic and thermal Enthalpies -1067.193344 Eh
Sum of electronic and thermal Free Energies -1067.242259 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0571 -0.2024 0.0014 2.0670

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.6289 -69.3275 -64.5867 3.3674 0.0123 0.0086

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