GENERAL INFO

Title: 000069991
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49471
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 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: -783.465175394 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1839 4.0564 -1.0969 4.2061

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.3424 -68.0122 -69.4129 11.1116 -4.7938 2.5133

JOB |

Energies

Energy Value Units
SCF Done: -783.465163218 Eh
Zero-point correction 0.156909 Eh
Thermal correction to Energy 0.167552 Eh
Thermal correction to Enthalpy 0.168496 Eh
Thermal correction to Gibbs Free Energy 0.119503 Eh
Sum of electronic and zero-point Energies -783.308254 Eh
Sum of electronic and thermal Energies -783.297611 Eh
Sum of electronic and thermal Enthalpies -783.296667 Eh
Sum of electronic and thermal Free Energies -783.345660 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0926 -4.1024 0.9234 4.2061

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.8827 -67.5161 -69.2722 -9.9598 3.8749 2.5122

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