GENERAL INFO

Title: 000284353
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180025
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H20O2S
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: -1245.04047741 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8973 -6.8672 1.8094 7.1580

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1138 -152.4008 -130.4859 -5.4262 4.0912 10.1428

JOB |

Energies

Energy Value Units
SCF Done: -1245.04048284 Eh
Zero-point correction 0.327974 Eh
Thermal correction to Energy 0.349229 Eh
Thermal correction to Enthalpy 0.350173 Eh
Thermal correction to Gibbs Free Energy 0.275867 Eh
Sum of electronic and zero-point Energies -1244.712509 Eh
Sum of electronic and thermal Energies -1244.691254 Eh
Sum of electronic and thermal Enthalpies -1244.690310 Eh
Sum of electronic and thermal Free Energies -1244.764616 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8988 -7.0661 -0.7114 7.1585

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3295 -154.5128 -126.6675 -7.3531 1.5581 -0.0315

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