GENERAL INFO

Title: 000255132
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156774
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12O2S
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: -935.977383719 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6349 -0.0533 -1.4642 1.5968

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8954 -81.2276 -95.6645 -6.8110 -4.5709 -4.6734

JOB |

Energies

Energy Value Units
SCF Done: -935.977301974 Eh
Zero-point correction 0.194771 Eh
Thermal correction to Energy 0.208571 Eh
Thermal correction to Enthalpy 0.209515 Eh
Thermal correction to Gibbs Free Energy 0.151586 Eh
Sum of electronic and zero-point Energies -935.782531 Eh
Sum of electronic and thermal Energies -935.768731 Eh
Sum of electronic and thermal Enthalpies -935.767787 Eh
Sum of electronic and thermal Free Energies -935.825716 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4861 1.4803 0.3491 1.5967

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4410 -94.5775 -80.8687 8.5641 -5.0414 0.1898

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