GENERAL INFO

Title: 000276454
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191871
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H23NO4S
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: -1528.03260591 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0040 6.8635 -1.0663 7.0181

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.6849 -176.7473 -132.9120 -6.9504 6.2127 -9.2230

JOB |

Energies

Energy Value Units
SCF Done: -1528.03258979 Eh
Zero-point correction 0.383365 Eh
Thermal correction to Energy 0.410656 Eh
Thermal correction to Enthalpy 0.411600 Eh
Thermal correction to Gibbs Free Energy 0.321858 Eh
Sum of electronic and zero-point Energies -1527.649225 Eh
Sum of electronic and thermal Energies -1527.621934 Eh
Sum of electronic and thermal Enthalpies -1527.620990 Eh
Sum of electronic and thermal Free Energies -1527.710732 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0467 2.5123 5.1546 7.0184

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.6426 -123.9257 -171.9522 -4.1784 -15.5075 -4.8575

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