GENERAL INFO

Title: 000211282
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126363
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H31ClN2O2S
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: -1859.12911007 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2697 0.1953 -3.0644 3.0824

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.7541 -173.9067 -159.6887 -17.1270 -11.6293 4.0068

JOB |

Energies

Energy Value Units
SCF Done: -1859.12903361 Eh
Zero-point correction 0.471829 Eh
Thermal correction to Energy 0.498948 Eh
Thermal correction to Enthalpy 0.499892 Eh
Thermal correction to Gibbs Free Energy 0.411016 Eh
Sum of electronic and zero-point Energies -1858.657204 Eh
Sum of electronic and thermal Energies -1858.630086 Eh
Sum of electronic and thermal Enthalpies -1858.629142 Eh
Sum of electronic and thermal Free Energies -1858.718017 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3487 -0.1690 2.7658 3.0817

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.8326 -165.5115 -168.9180 18.4892 -12.5893 -0.7549

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