GENERAL INFO

Title: 000283394
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180236
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H16O3S
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: -1241.71569975 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1100 -4.4441 1.8064 4.9239

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1284 -119.9523 -131.7923 -7.8108 14.1747 9.1046

JOB |

Energies

Energy Value Units
SCF Done: -1241.71564738 Eh
Zero-point correction 0.276106 Eh
Thermal correction to Energy 0.296253 Eh
Thermal correction to Enthalpy 0.297197 Eh
Thermal correction to Gibbs Free Energy 0.223684 Eh
Sum of electronic and zero-point Energies -1241.439541 Eh
Sum of electronic and thermal Energies -1241.419395 Eh
Sum of electronic and thermal Enthalpies -1241.418451 Eh
Sum of electronic and thermal Free Energies -1241.491964 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7668 -4.5775 1.6449 4.9242

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2834 -121.0516 -134.2742 -6.8698 6.9497 10.3907

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