GENERAL INFO

Title: 000232261
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139346
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H21ClN2S
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: -1664.85320962 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2714 2.8074 -1.8537 5.4371

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.4848 -141.5501 -141.5547 10.3759 -1.1016 11.5157

JOB |

Energies

Energy Value Units
SCF Done: -1664.85314417 Eh
Zero-point correction 0.348602 Eh
Thermal correction to Energy 0.369322 Eh
Thermal correction to Enthalpy 0.370266 Eh
Thermal correction to Gibbs Free Energy 0.294815 Eh
Sum of electronic and zero-point Energies -1664.504542 Eh
Sum of electronic and thermal Energies -1664.483823 Eh
Sum of electronic and thermal Enthalpies -1664.482878 Eh
Sum of electronic and thermal Free Energies -1664.558329 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5281 2.7424 1.2390 5.4369

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.5638 -143.0065 -137.6518 -8.4029 1.3757 -10.1339

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