GENERAL INFO

Title: 000284351
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180028
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H16O3S
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: -1393.90778765 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7996 -3.3628 0.1399 3.8167

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6936 -161.3856 -136.4912 -7.7297 0.5441 9.5404

JOB |

Energies

Energy Value Units
SCF Done: -1393.90778336 Eh
Zero-point correction 0.299711 Eh
Thermal correction to Energy 0.320715 Eh
Thermal correction to Enthalpy 0.321659 Eh
Thermal correction to Gibbs Free Energy 0.246547 Eh
Sum of electronic and zero-point Energies -1393.608072 Eh
Sum of electronic and thermal Energies -1393.587068 Eh
Sum of electronic and thermal Enthalpies -1393.586124 Eh
Sum of electronic and thermal Free Energies -1393.661237 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8083 -1.5564 -2.9789 3.8166

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1050 -134.2327 -162.8276 3.3167 6.5466 -5.6067

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