GENERAL INFO

Title: 000240016
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152815
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H20Cl2N2O2S
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: -2312.59949032 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9495 0.3066 1.2026 1.5626

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.2391 -182.8481 -175.7104 5.3510 7.4408 4.6472

JOB |

Energies

Energy Value Units
SCF Done: -2312.59950714 Eh
Zero-point correction 0.352040 Eh
Thermal correction to Energy 0.378463 Eh
Thermal correction to Enthalpy 0.379407 Eh
Thermal correction to Gibbs Free Energy 0.288601 Eh
Sum of electronic and zero-point Energies -2312.247467 Eh
Sum of electronic and thermal Energies -2312.221044 Eh
Sum of electronic and thermal Enthalpies -2312.220100 Eh
Sum of electronic and thermal Free Energies -2312.310906 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9578 0.7088 1.0117 1.5631

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.2183 -183.4262 -174.7058 -2.0502 -9.4558 4.1588

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