GENERAL INFO

Title: 000218911
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129261
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H21ClN2OS
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: -1701.95896485 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2740 -1.8606 -1.8244 2.6202

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.1803 -139.3483 -153.2064 -5.3793 19.6015 2.8265

JOB |

Energies

Energy Value Units
SCF Done: -1701.95891909 Eh
Zero-point correction 0.347925 Eh
Thermal correction to Energy 0.368596 Eh
Thermal correction to Enthalpy 0.369540 Eh
Thermal correction to Gibbs Free Energy 0.295400 Eh
Sum of electronic and zero-point Energies -1701.610994 Eh
Sum of electronic and thermal Energies -1701.590323 Eh
Sum of electronic and thermal Enthalpies -1701.589379 Eh
Sum of electronic and thermal Free Energies -1701.663519 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2574 1.5039 -2.1302 2.6202

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.7673 -139.8829 -150.3635 -9.1000 -17.8557 -4.3211

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