GENERAL INFO

Title: 000243349
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147767
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H6O2S2
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: -1102.06789069 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7744 0.3140 0.3277 0.8976

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.0586 -65.6254 -66.1391 -0.7603 -2.0475 -0.0473

JOB |

Energies

Energy Value Units
SCF Done: -1102.06784428 Eh
Zero-point correction 0.098164 Eh
Thermal correction to Energy 0.106628 Eh
Thermal correction to Enthalpy 0.107572 Eh
Thermal correction to Gibbs Free Energy 0.062963 Eh
Sum of electronic and zero-point Energies -1101.969681 Eh
Sum of electronic and thermal Energies -1101.961216 Eh
Sum of electronic and thermal Enthalpies -1101.960272 Eh
Sum of electronic and thermal Free Energies -1102.004882 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7380 -0.3051 0.4095 0.8974

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.8845 -65.5695 -65.5633 -0.9626 3.4769 -0.1949

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