GENERAL INFO

Title: 000248648
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150431
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H6O2S2
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: -1139.92609124 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4122 -0.4046 4.5086 5.6688

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0215 -68.9381 -69.7367 2.0224 10.1569 -0.5336

JOB |

Energies

Energy Value Units
SCF Done: -1139.92606904 Eh
Zero-point correction 0.099619 Eh
Thermal correction to Energy 0.109521 Eh
Thermal correction to Enthalpy 0.110465 Eh
Thermal correction to Gibbs Free Energy 0.063632 Eh
Sum of electronic and zero-point Energies -1139.826451 Eh
Sum of electronic and thermal Energies -1139.816548 Eh
Sum of electronic and thermal Enthalpies -1139.815604 Eh
Sum of electronic and thermal Free Energies -1139.862437 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2994 0.8204 4.5363 5.6690

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2649 -68.5166 -70.1493 1.9311 -10.4516 0.2174

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