GENERAL INFO

Title: 000265493
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166660
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: -1527.92049023 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4198 -5.8916 -5.5131 8.0797

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.2129 -152.5023 -163.5251 13.6989 3.0952 -4.0583

JOB |

Energies

Energy Value Units
SCF Done: -1527.92052245 Eh
Zero-point correction 0.384444 Eh
Thermal correction to Energy 0.412176 Eh
Thermal correction to Enthalpy 0.413120 Eh
Thermal correction to Gibbs Free Energy 0.320941 Eh
Sum of electronic and zero-point Energies -1527.536078 Eh
Sum of electronic and thermal Energies -1527.508347 Eh
Sum of electronic and thermal Enthalpies -1527.507402 Eh
Sum of electronic and thermal Free Energies -1527.599581 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2472 4.3081 -6.4547 8.0791

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.5260 -143.7552 -163.6038 6.1185 -5.1756 -1.4411

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