GENERAL INFO

Title: 000005485
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2746
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 24 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1587.78248009 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1984 1.1634 -0.2802 7.2972

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2592 -115.8323 -133.2007 0.0292 8.8971 -4.0258

JOB |

Energies

Energy Value Units
SCF Done: -1587.78256163 Eh
Zero-point correction 0.386434 Eh
Thermal correction to Energy 0.406769 Eh
Thermal correction to Enthalpy 0.407713 Eh
Thermal correction to Gibbs Free Energy 0.336973 Eh
Sum of electronic and zero-point Energies -1587.396128 Eh
Sum of electronic and thermal Energies -1587.375793 Eh
Sum of electronic and thermal Enthalpies -1587.374849 Eh
Sum of electronic and thermal Free Energies -1587.445589 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6650 -2.0859 0.7038 7.0191

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4100 -113.8550 -134.8557 -6.0847 -5.3715 -0.1810

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