GENERAL INFO

Title: 000227604
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143060
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16O3S
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: -1089.64283994 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3467 -0.1439 1.9293 1.9654

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2321 -98.2082 -107.4756 -1.6934 1.7145 -4.2583

JOB |

Energies

Energy Value Units
SCF Done: -1089.64289491 Eh
Zero-point correction 0.258639 Eh
Thermal correction to Energy 0.273938 Eh
Thermal correction to Enthalpy 0.274882 Eh
Thermal correction to Gibbs Free Energy 0.215461 Eh
Sum of electronic and zero-point Energies -1089.384256 Eh
Sum of electronic and thermal Energies -1089.368957 Eh
Sum of electronic and thermal Enthalpies -1089.368013 Eh
Sum of electronic and thermal Free Energies -1089.427434 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0896 0.0233 -1.9634 1.9655

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9121 -98.7865 -106.6454 0.8924 -3.6823 -4.9657

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