GENERAL INFO

Title: 000232259
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139330
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: -1664.84649864 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0505 -2.5418 2.0351 3.2565

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.4977 -139.9017 -146.2819 -1.5031 -2.5650 -0.3281

JOB |

Energies

Energy Value Units
SCF Done: -1664.84655234 Eh
Zero-point correction 0.348257 Eh
Thermal correction to Energy 0.368661 Eh
Thermal correction to Enthalpy 0.369606 Eh
Thermal correction to Gibbs Free Energy 0.295547 Eh
Sum of electronic and zero-point Energies -1664.498295 Eh
Sum of electronic and thermal Energies -1664.477891 Eh
Sum of electronic and thermal Enthalpies -1664.476947 Eh
Sum of electronic and thermal Free Energies -1664.551005 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2999 2.8375 1.5710 3.2572

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.2402 -138.4118 -146.3817 -0.8003 2.4597 -0.2799

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