GENERAL INFO

Title: 000291509
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181829
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H23NO6S
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: -1716.28102578 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7268 -5.2297 5.8016 7.8446

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.1428 -175.4293 -175.4281 5.9644 -32.2905 2.8873

JOB |

Energies

Energy Value Units
SCF Done: -1716.28102910 Eh
Zero-point correction 0.400488 Eh
Thermal correction to Energy 0.429455 Eh
Thermal correction to Enthalpy 0.430399 Eh
Thermal correction to Gibbs Free Energy 0.338373 Eh
Sum of electronic and zero-point Energies -1715.880541 Eh
Sum of electronic and thermal Energies -1715.851574 Eh
Sum of electronic and thermal Enthalpies -1715.850630 Eh
Sum of electronic and thermal Free Energies -1715.942656 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5259 6.5015 4.3560 7.8436

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.7852 -175.9656 -171.9025 13.5096 29.7528 -0.8203

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