GENERAL INFO

Title: 000237763
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144279
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H27NO2S
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: -1342.18365034 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2276 -1.6978 -3.0731 3.7193

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8613 -148.0621 -153.7982 -11.1228 -20.2399 -2.1800

JOB |

Energies

Energy Value Units
SCF Done: -1342.18357135 Eh
Zero-point correction 0.419941 Eh
Thermal correction to Energy 0.444599 Eh
Thermal correction to Enthalpy 0.445543 Eh
Thermal correction to Gibbs Free Energy 0.359022 Eh
Sum of electronic and zero-point Energies -1341.763630 Eh
Sum of electronic and thermal Energies -1341.738973 Eh
Sum of electronic and thermal Enthalpies -1341.738028 Eh
Sum of electronic and thermal Free Energies -1341.824549 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0439 3.5596 0.2671 3.7192

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4808 -150.0439 -147.3632 -26.2249 -1.9147 1.2241

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