GENERAL INFO

Title: 000244892
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148878
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: -1028.04441364 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2808 -2.1606 -1.1435 5.8191

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4123 -57.0598 -56.9802 -1.0559 -1.3624 -0.4590

JOB |

Energies

Energy Value Units
SCF Done: -1028.04440453 Eh
Zero-point correction 0.115788 Eh
Thermal correction to Energy 0.123951 Eh
Thermal correction to Enthalpy 0.124895 Eh
Thermal correction to Gibbs Free Energy 0.082672 Eh
Sum of electronic and zero-point Energies -1027.928617 Eh
Sum of electronic and thermal Energies -1027.920454 Eh
Sum of electronic and thermal Enthalpies -1027.919509 Eh
Sum of electronic and thermal Free Energies -1027.961733 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7429 3.1468 1.2114 5.8193

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1964 -56.6209 -57.1195 1.2918 1.6113 -0.6569

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