GENERAL INFO

Title: 000268557
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164329
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H16O2S
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: -1204.63134841 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2254 -7.1213 -0.1482 7.8191

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4046 -132.1642 -136.4258 -16.4700 0.0479 0.1729

JOB |

Energies

Energy Value Units
SCF Done: -1204.63138606 Eh
Zero-point correction 0.282638 Eh
Thermal correction to Energy 0.300016 Eh
Thermal correction to Enthalpy 0.300960 Eh
Thermal correction to Gibbs Free Energy 0.237868 Eh
Sum of electronic and zero-point Energies -1204.348748 Eh
Sum of electronic and thermal Energies -1204.331370 Eh
Sum of electronic and thermal Enthalpies -1204.330426 Eh
Sum of electronic and thermal Free Energies -1204.393518 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5459 6.9675 -0.1431 7.8191

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9942 -128.2737 -136.4251 -17.3237 -0.0959 -0.2011

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