GENERAL INFO

Title: 000294784
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186025
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H21NO5S
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: -1563.79734366 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7152 6.8024 -3.6550 7.7552

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.2588 -150.5172 -160.1730 0.7946 0.4770 13.7819

JOB |

Energies

Energy Value Units
SCF Done: -1563.79744321 Eh
Zero-point correction 0.362059 Eh
Thermal correction to Energy 0.388811 Eh
Thermal correction to Enthalpy 0.389755 Eh
Thermal correction to Gibbs Free Energy 0.301830 Eh
Sum of electronic and zero-point Energies -1563.435385 Eh
Sum of electronic and thermal Energies -1563.408632 Eh
Sum of electronic and thermal Enthalpies -1563.407688 Eh
Sum of electronic and thermal Free Energies -1563.495613 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0243 6.5270 -4.0603 7.7548

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.3650 -148.0390 -162.4457 0.0021 1.3982 13.3026

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