GENERAL INFO

Title: 000206513
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124015
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H20Cl2NO2PS
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: -2370.74168274 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4758 3.3949 -1.6715 3.8139

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.9515 -144.9979 -157.2004 -4.9525 -3.3258 1.9355

JOB |

Energies

Energy Value Units
SCF Done: -2370.74154564 Eh
Zero-point correction 0.309411 Eh
Thermal correction to Energy 0.334279 Eh
Thermal correction to Enthalpy 0.335223 Eh
Thermal correction to Gibbs Free Energy 0.251194 Eh
Sum of electronic and zero-point Energies -2370.432135 Eh
Sum of electronic and thermal Energies -2370.407267 Eh
Sum of electronic and thermal Enthalpies -2370.406322 Eh
Sum of electronic and thermal Free Energies -2370.490351 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8551 -3.2748 -1.7583 3.8141

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.3806 -144.0058 -157.2010 -6.5355 2.2603 -1.6353

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