GENERAL INFO

Title: 000262324
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168515
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H16O3S
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: -1355.87437292 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8180 1.0517 -3.6591 4.7367

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3229 -129.0511 -152.0431 3.3161 0.0589 9.0049

JOB |

Energies

Energy Value Units
SCF Done: -1355.87440488 Eh
Zero-point correction 0.293780 Eh
Thermal correction to Energy 0.314373 Eh
Thermal correction to Enthalpy 0.315317 Eh
Thermal correction to Gibbs Free Energy 0.241304 Eh
Sum of electronic and zero-point Energies -1355.580624 Eh
Sum of electronic and thermal Energies -1355.560032 Eh
Sum of electronic and thermal Enthalpies -1355.559088 Eh
Sum of electronic and thermal Free Energies -1355.633100 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5204 1.1257 -3.8495 4.7369

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7126 -126.1046 -152.3369 7.2256 -3.2748 6.3640

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