GENERAL INFO

Title: 000287278
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185008
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H21NO3S
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: -1375.61851509 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2766 0.0402 0.9615 1.5987

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.0323 -129.4584 -159.9855 -9.5982 20.0325 -10.6414

JOB |

Energies

Energy Value Units
SCF Done: -1375.61850277 Eh
Zero-point correction 0.355413 Eh
Thermal correction to Energy 0.377330 Eh
Thermal correction to Enthalpy 0.378275 Eh
Thermal correction to Gibbs Free Energy 0.302090 Eh
Sum of electronic and zero-point Energies -1375.263089 Eh
Sum of electronic and thermal Energies -1375.241172 Eh
Sum of electronic and thermal Enthalpies -1375.240228 Eh
Sum of electronic and thermal Free Energies -1375.316413 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3089 -0.1019 0.9123 1.5987

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.1990 -124.4686 -162.4033 -13.0914 17.5669 -4.1145

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