GENERAL INFO

Title: 000226249
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146826
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H10O2S
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: -858.648206508 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2818 3.3467 2.7363 4.3321

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.0047 -75.1841 -70.9199 14.7825 6.6418 -3.2673

JOB |

Energies

Energy Value Units
SCF Done: -858.648205685 Eh
Zero-point correction 0.160429 Eh
Thermal correction to Energy 0.172622 Eh
Thermal correction to Enthalpy 0.173566 Eh
Thermal correction to Gibbs Free Energy 0.118683 Eh
Sum of electronic and zero-point Energies -858.487776 Eh
Sum of electronic and thermal Energies -858.475584 Eh
Sum of electronic and thermal Enthalpies -858.474640 Eh
Sum of electronic and thermal Free Energies -858.529523 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2255 -3.6123 2.3806 4.3321

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3227 -76.2911 -70.0731 14.2021 -4.6400 2.5640

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