GENERAL INFO

Title: 000059317
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37778
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 27 N 1 S 1
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: -1267.94974615 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0661 -0.2708 0.7131 0.7656

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.0660 -141.2916 -137.8169 2.8568 2.6150 2.5560

JOB |

Energies

Energy Value Units
SCF Done: -1267.94971794 Eh
Zero-point correction 0.425028 Eh
Thermal correction to Energy 0.447427 Eh
Thermal correction to Enthalpy 0.448371 Eh
Thermal correction to Gibbs Free Energy 0.369743 Eh
Sum of electronic and zero-point Energies -1267.524690 Eh
Sum of electronic and thermal Energies -1267.502291 Eh
Sum of electronic and thermal Enthalpies -1267.501347 Eh
Sum of electronic and thermal Free Energies -1267.579975 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0757 0.1878 0.7383 0.7655

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.5997 -141.0719 -138.3497 2.4266 -2.3172 -2.5717

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