GENERAL INFO

Title: 000025719
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17448
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 33 N 1 S 2
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: -1593.38984943 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6313 -1.8049 -0.0335 1.9124

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.2322 -154.6225 -153.9520 9.5691 2.6404 -1.1237

JOB |

Energies

Energy Value Units
SCF Done: -1593.38978557 Eh
Zero-point correction 0.474079 Eh
Thermal correction to Energy 0.501688 Eh
Thermal correction to Enthalpy 0.502632 Eh
Thermal correction to Gibbs Free Energy 0.410935 Eh
Sum of electronic and zero-point Energies -1592.915706 Eh
Sum of electronic and thermal Energies -1592.888097 Eh
Sum of electronic and thermal Enthalpies -1592.887153 Eh
Sum of electronic and thermal Free Energies -1592.978851 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5872 1.8182 0.0837 1.9125

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.8348 -153.6681 -153.7884 10.1406 -2.1678 0.8618

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