GENERAL INFO

Title: 000239739
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153715
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H27NO3S
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: -1379.08117672 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0490 1.8911 -1.0376 3.7349

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6234 -159.2888 -153.1270 -9.4206 14.1986 -2.2997

JOB |

Energies

Energy Value Units
SCF Done: -1379.08111400 Eh
Zero-point correction 0.416268 Eh
Thermal correction to Energy 0.442455 Eh
Thermal correction to Enthalpy 0.443399 Eh
Thermal correction to Gibbs Free Energy 0.352988 Eh
Sum of electronic and zero-point Energies -1378.664846 Eh
Sum of electronic and thermal Energies -1378.638659 Eh
Sum of electronic and thermal Enthalpies -1378.637715 Eh
Sum of electronic and thermal Free Energies -1378.728126 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0282 1.4267 -1.6566 3.7349

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7708 -159.6336 -152.1870 -4.8932 17.1664 -0.0561

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