GENERAL INFO

Title: 000123348
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91417
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 S 1
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: -746.404989764 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3675 0.7512 1.7359 1.9269

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5191 -63.6500 -68.8560 0.6234 -0.3695 -4.7347

JOB |

Energies

Energy Value Units
SCF Done: -746.404994959 Eh
Zero-point correction 0.160505 Eh
Thermal correction to Energy 0.170071 Eh
Thermal correction to Enthalpy 0.171015 Eh
Thermal correction to Gibbs Free Energy 0.122474 Eh
Sum of electronic and zero-point Energies -746.244490 Eh
Sum of electronic and thermal Energies -746.234924 Eh
Sum of electronic and thermal Enthalpies -746.233980 Eh
Sum of electronic and thermal Free Energies -746.282521 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4470 0.8519 1.6695 1.9268

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.3024 -64.2631 -67.8173 0.4839 -0.4145 -4.8451

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