GENERAL INFO

Title: 000262068
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168724
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H18O3S
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: -1242.90326738 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3772 1.1218 -3.5192 3.9420

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7110 -120.4861 -136.1086 3.9789 -6.6329 9.1535

JOB |

Energies

Energy Value Units
SCF Done: -1242.90319488 Eh
Zero-point correction 0.297695 Eh
Thermal correction to Energy 0.318043 Eh
Thermal correction to Enthalpy 0.318987 Eh
Thermal correction to Gibbs Free Energy 0.244021 Eh
Sum of electronic and zero-point Energies -1242.605500 Eh
Sum of electronic and thermal Energies -1242.585152 Eh
Sum of electronic and thermal Enthalpies -1242.584208 Eh
Sum of electronic and thermal Free Energies -1242.659173 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3520 0.8347 -3.6080 3.9424

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7508 -119.6076 -136.3841 2.6597 -7.3939 8.3098

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