GENERAL INFO

Title: 000245716
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152231
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H11Cl2NS
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: -1873.90900703 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1371 2.6420 -0.1644 2.6507

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.7286 -112.2451 -118.3297 -3.9647 -2.2506 -0.2605

JOB |

Energies

Energy Value Units
SCF Done: -1873.90890767 Eh
Zero-point correction 0.204354 Eh
Thermal correction to Energy 0.220496 Eh
Thermal correction to Enthalpy 0.221440 Eh
Thermal correction to Gibbs Free Energy 0.155633 Eh
Sum of electronic and zero-point Energies -1873.704554 Eh
Sum of electronic and thermal Energies -1873.688412 Eh
Sum of electronic and thermal Enthalpies -1873.687468 Eh
Sum of electronic and thermal Free Energies -1873.753275 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0454 2.2703 -1.3665 2.6502

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.8393 -115.4809 -117.6706 -7.4857 -4.0559 -4.3322

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