GENERAL INFO

Title: 000262323
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168516
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: -1355.87730604 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7404 -3.0773 1.5380 3.8554

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4293 -146.4621 -139.7230 -9.4955 4.0143 12.9433

JOB |

Energies

Energy Value Units
SCF Done: -1355.87729252 Eh
Zero-point correction 0.293940 Eh
Thermal correction to Energy 0.315533 Eh
Thermal correction to Enthalpy 0.316477 Eh
Thermal correction to Gibbs Free Energy 0.237303 Eh
Sum of electronic and zero-point Energies -1355.583353 Eh
Sum of electronic and thermal Energies -1355.561760 Eh
Sum of electronic and thermal Enthalpies -1355.560815 Eh
Sum of electronic and thermal Free Energies -1355.639989 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7121 -1.5272 -3.0987 3.8555

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.3602 -131.7255 -153.5812 4.5218 9.3330 -6.7257

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