GENERAL INFO

Title: 000237172
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144715
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H8S3
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: -1579.27775608 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4818 2.5792 1.1483 3.7590

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4839 -101.8528 -95.4339 -5.0376 -1.9629 2.4404

JOB |

Energies

Energy Value Units
SCF Done: -1579.27772421 Eh
Zero-point correction 0.147246 Eh
Thermal correction to Energy 0.159106 Eh
Thermal correction to Enthalpy 0.160050 Eh
Thermal correction to Gibbs Free Energy 0.107839 Eh
Sum of electronic and zero-point Energies -1579.130478 Eh
Sum of electronic and thermal Energies -1579.118618 Eh
Sum of electronic and thermal Enthalpies -1579.117674 Eh
Sum of electronic and thermal Free Energies -1579.169886 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4771 -2.7839 0.4919 3.7587

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2789 -96.9697 -99.6358 3.0889 -0.7000 4.1426

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