GENERAL INFO

Title: 000297732
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188976
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H29NO2S
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: -1343.18221555 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8434 4.8751 1.3400 5.1258

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.3608 -156.2442 -146.6799 25.1375 1.5497 -6.5621

JOB |

Energies

Energy Value Units
SCF Done: -1343.18183595 Eh
Zero-point correction 0.444626 Eh
Thermal correction to Energy 0.466219 Eh
Thermal correction to Enthalpy 0.467163 Eh
Thermal correction to Gibbs Free Energy 0.392971 Eh
Sum of electronic and zero-point Energies -1342.737210 Eh
Sum of electronic and thermal Energies -1342.715617 Eh
Sum of electronic and thermal Enthalpies -1342.714673 Eh
Sum of electronic and thermal Free Energies -1342.788865 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7664 -4.5617 2.2088 5.1259

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5026 -153.7938 -149.3515 23.9906 -5.9764 7.7594

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