GENERAL INFO

Title: 000285139
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178316
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H21ClN2S2
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: -2062.82564738 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0738 1.7685 0.8050 2.8419

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.5524 -158.1330 -166.1247 -0.1730 -2.8158 -1.2434

JOB |

Energies

Energy Value Units
SCF Done: -2062.82563382 Eh
Zero-point correction 0.349211 Eh
Thermal correction to Energy 0.371791 Eh
Thermal correction to Enthalpy 0.372735 Eh
Thermal correction to Gibbs Free Energy 0.294100 Eh
Sum of electronic and zero-point Energies -2062.476423 Eh
Sum of electronic and thermal Energies -2062.453843 Eh
Sum of electronic and thermal Enthalpies -2062.452898 Eh
Sum of electronic and thermal Free Energies -2062.531534 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1635 -1.6285 -0.8615 2.8416

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.0988 -157.2556 -166.0523 0.6175 3.0886 -0.4369

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