GENERAL INFO

Title: 000239373
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154007
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H14O3S
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: -1278.69944293 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9306 4.6763 -0.8063 5.5773

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4219 -134.1234 -135.5064 21.6261 -2.7341 0.2298

JOB |

Energies

Energy Value Units
SCF Done: -1278.69951225 Eh
Zero-point correction 0.262504 Eh
Thermal correction to Energy 0.281441 Eh
Thermal correction to Enthalpy 0.282385 Eh
Thermal correction to Gibbs Free Energy 0.212866 Eh
Sum of electronic and zero-point Energies -1278.437009 Eh
Sum of electronic and thermal Energies -1278.418072 Eh
Sum of electronic and thermal Enthalpies -1278.417127 Eh
Sum of electronic and thermal Free Energies -1278.486646 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8691 -4.7831 0.0302 5.5777

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6384 -135.0659 -135.4124 -20.2454 -0.1590 0.0864

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