GENERAL INFO

Title: 000264455
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162950
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H15NO4S
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: -1485.08893292 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7415 0.4219 4.2249 5.6592

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.6535 -133.5429 -152.8197 18.9471 5.8219 3.1324

JOB |

Energies

Energy Value Units
SCF Done: -1485.08891336 Eh
Zero-point correction 0.292546 Eh
Thermal correction to Energy 0.315113 Eh
Thermal correction to Enthalpy 0.316057 Eh
Thermal correction to Gibbs Free Energy 0.237727 Eh
Sum of electronic and zero-point Energies -1484.796368 Eh
Sum of electronic and thermal Energies -1484.773800 Eh
Sum of electronic and thermal Enthalpies -1484.772856 Eh
Sum of electronic and thermal Free Energies -1484.851186 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5416 1.4082 3.0673 5.6584

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.2763 -128.6404 -152.8830 13.7767 -4.9896 -2.8317

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