GENERAL INFO

Title: 000062143
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44505
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 O 2 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: -858.671439168 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4173 0.9213 -0.2055 1.0321

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0734 -68.9940 -76.4520 0.7841 2.5881 -0.2720

JOB |

Energies

Energy Value Units
SCF Done: -858.671426075 Eh
Zero-point correction 0.162009 Eh
Thermal correction to Energy 0.173728 Eh
Thermal correction to Enthalpy 0.174673 Eh
Thermal correction to Gibbs Free Energy 0.122100 Eh
Sum of electronic and zero-point Energies -858.509417 Eh
Sum of electronic and thermal Energies -858.497698 Eh
Sum of electronic and thermal Enthalpies -858.496754 Eh
Sum of electronic and thermal Free Energies -858.549326 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4323 0.4555 -0.8194 1.0323

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4583 -72.9420 -72.2047 2.8628 1.0855 -3.8048

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