GENERAL INFO

Title: 000284422
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179970
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H18O2S
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: -1205.78082775 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4211 -2.5637 -5.0593 5.8470

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7837 -121.0267 -137.2603 -3.7424 -11.0475 -6.3557

JOB |

Energies

Energy Value Units
SCF Done: -1205.78083451 Eh
Zero-point correction 0.300745 Eh
Thermal correction to Energy 0.320408 Eh
Thermal correction to Enthalpy 0.321353 Eh
Thermal correction to Gibbs Free Energy 0.250798 Eh
Sum of electronic and zero-point Energies -1205.480089 Eh
Sum of electronic and thermal Energies -1205.460426 Eh
Sum of electronic and thermal Enthalpies -1205.459482 Eh
Sum of electronic and thermal Free Energies -1205.530036 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3367 2.2793 -5.2160 5.8471

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3237 -120.1350 -136.9729 -3.2289 11.2903 4.8487

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