GENERAL INFO

Title: 000147837
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80645
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 16 O 3 S 1
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: -1393.94883055 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9362 -3.2633 -0.5113 5.9394

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.6880 -133.3367 -151.9172 -10.5094 -5.1412 -3.6584

JOB |

Energies

Energy Value Units
SCF Done: -1393.94884930 Eh
Zero-point correction 0.302153 Eh
Thermal correction to Energy 0.323264 Eh
Thermal correction to Enthalpy 0.324208 Eh
Thermal correction to Gibbs Free Energy 0.252318 Eh
Sum of electronic and zero-point Energies -1393.646696 Eh
Sum of electronic and thermal Energies -1393.625585 Eh
Sum of electronic and thermal Enthalpies -1393.624641 Eh
Sum of electronic and thermal Free Energies -1393.696531 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1204 2.8776 0.8823 5.9395

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.4375 -130.9355 -152.8671 7.3370 5.9063 -2.9219

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