GENERAL INFO

Title: 000266880
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165557
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H27NO6S
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: -1718.64548882 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5114 -0.0868 0.1319 5.5137

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.4971 -153.1294 -174.6412 -12.5296 2.9140 -11.2706

JOB |

Energies

Energy Value Units
SCF Done: -1718.64551447 Eh
Zero-point correction 0.443135 Eh
Thermal correction to Energy 0.474963 Eh
Thermal correction to Enthalpy 0.475907 Eh
Thermal correction to Gibbs Free Energy 0.375310 Eh
Sum of electronic and zero-point Energies -1718.202379 Eh
Sum of electronic and thermal Energies -1718.170551 Eh
Sum of electronic and thermal Enthalpies -1718.169607 Eh
Sum of electronic and thermal Free Energies -1718.270205 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5087 0.0187 -0.2282 5.5134

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.0693 -154.9514 -173.5705 -13.0823 -3.4320 11.6803

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