GENERAL INFO

Title: 000282252
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191437
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H25NO3S
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: -1377.84395651 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1716 1.0752 -6.4121 6.6063

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5721 -154.2237 -162.3812 -14.0859 7.3915 9.0558

JOB |

Energies

Energy Value Units
SCF Done: -1377.84391415 Eh
Zero-point correction 0.399315 Eh
Thermal correction to Energy 0.421114 Eh
Thermal correction to Enthalpy 0.422058 Eh
Thermal correction to Gibbs Free Energy 0.347883 Eh
Sum of electronic and zero-point Energies -1377.444599 Eh
Sum of electronic and thermal Energies -1377.422801 Eh
Sum of electronic and thermal Enthalpies -1377.421856 Eh
Sum of electronic and thermal Free Energies -1377.496031 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2889 -0.8336 -6.4254 6.6062

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.3092 -143.4375 -160.6271 -16.8665 -9.3862 -6.2600

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