GENERAL INFO

Title: 000122825
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91765
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 16 O 1 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: -1129.65589082 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8192 3.0163 -0.0384 3.1257

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3711 -119.1762 -124.1829 -2.6048 1.6817 0.4352

JOB |

Energies

Energy Value Units
SCF Done: -1129.65585980 Eh
Zero-point correction 0.278613 Eh
Thermal correction to Energy 0.295967 Eh
Thermal correction to Enthalpy 0.296911 Eh
Thermal correction to Gibbs Free Energy 0.232107 Eh
Sum of electronic and zero-point Energies -1129.377247 Eh
Sum of electronic and thermal Energies -1129.359893 Eh
Sum of electronic and thermal Enthalpies -1129.358949 Eh
Sum of electronic and thermal Free Energies -1129.423753 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6973 3.0468 -0.0187 3.1257

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3282 -120.1637 -124.1449 1.9104 1.7939 -0.4899

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