GENERAL INFO

Title: 000276451
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177627
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H21NO5S
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: -1525.77312322 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5180 4.0658 -1.8817 6.3627

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.5388 -147.8781 -152.1137 1.4784 -2.0562 20.2891

JOB |

Energies

Energy Value Units
SCF Done: -1525.77302995 Eh
Zero-point correction 0.355000 Eh
Thermal correction to Energy 0.380801 Eh
Thermal correction to Enthalpy 0.381745 Eh
Thermal correction to Gibbs Free Energy 0.294905 Eh
Sum of electronic and zero-point Energies -1525.418030 Eh
Sum of electronic and thermal Energies -1525.392229 Eh
Sum of electronic and thermal Enthalpies -1525.391285 Eh
Sum of electronic and thermal Free Energies -1525.478125 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9405 3.4658 2.0157 6.3627

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.6071 -144.6527 -154.8949 -1.0891 -0.2687 -19.5750

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