GENERAL INFO

Title: 000285386
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179340
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: -1242.89728890 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1063 -3.3798 2.4856 4.6944

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6595 -135.3797 -123.3819 -10.7101 11.0721 8.6721

JOB |

Energies

Energy Value Units
SCF Done: -1242.89727617 Eh
Zero-point correction 0.298323 Eh
Thermal correction to Energy 0.318736 Eh
Thermal correction to Enthalpy 0.319680 Eh
Thermal correction to Gibbs Free Energy 0.242800 Eh
Sum of electronic and zero-point Energies -1242.598953 Eh
Sum of electronic and thermal Energies -1242.578540 Eh
Sum of electronic and thermal Enthalpies -1242.577596 Eh
Sum of electronic and thermal Free Energies -1242.654476 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0962 -4.1495 -0.6520 4.6944

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0780 -138.8625 -120.1605 -14.6592 -2.5793 -4.1685

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