GENERAL INFO

Title: 000244708
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149019
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H14O3S
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: -1354.66558931 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2092 -0.0360 5.1738 5.6258

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.6388 -115.0779 -145.7782 -0.0998 7.7327 0.2952

JOB |

Energies

Energy Value Units
SCF Done: -1354.66554887 Eh
Zero-point correction 0.274906 Eh
Thermal correction to Energy 0.293968 Eh
Thermal correction to Enthalpy 0.294912 Eh
Thermal correction to Gibbs Free Energy 0.226943 Eh
Sum of electronic and zero-point Energies -1354.390643 Eh
Sum of electronic and thermal Energies -1354.371581 Eh
Sum of electronic and thermal Enthalpies -1354.370637 Eh
Sum of electronic and thermal Free Energies -1354.438606 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5965 -0.0018 -4.9911 5.6261

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.5442 -115.0756 -142.7299 -0.0494 -6.9052 -0.0159

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