GENERAL INFO

Title: 000234029
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138304
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H8OS2
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: -1028.09629450 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2637 3.2056 -1.3838 3.7132

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.9599 -59.7326 -59.2448 2.8474 0.8934 2.8829

JOB |

Energies

Energy Value Units
SCF Done: -1028.09625661 Eh
Zero-point correction 0.113922 Eh
Thermal correction to Energy 0.123445 Eh
Thermal correction to Enthalpy 0.124389 Eh
Thermal correction to Gibbs Free Energy 0.078277 Eh
Sum of electronic and zero-point Energies -1027.982335 Eh
Sum of electronic and thermal Energies -1027.972812 Eh
Sum of electronic and thermal Enthalpies -1027.971867 Eh
Sum of electronic and thermal Free Energies -1028.017980 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1108 -3.5432 0.0006 3.7132

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.0113 -62.4794 -57.7891 1.4442 -0.0125 -0.0015

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