GENERAL INFO

Title: 000243590
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147592
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14Cl2N2O3S
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: -2117.60668737 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7450 2.4200 1.2414 6.3563

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0038 -160.4975 -150.3427 -2.8262 18.8600 -9.0359

JOB |

Energies

Energy Value Units
SCF Done: -2117.60664888 Eh
Zero-point correction 0.247843 Eh
Thermal correction to Energy 0.268833 Eh
Thermal correction to Enthalpy 0.269777 Eh
Thermal correction to Gibbs Free Energy 0.193948 Eh
Sum of electronic and zero-point Energies -2117.358806 Eh
Sum of electronic and thermal Energies -2117.337816 Eh
Sum of electronic and thermal Enthalpies -2117.336872 Eh
Sum of electronic and thermal Free Energies -2117.412701 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1108 1.7452 -0.0614 6.3554

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4217 -166.8214 -141.8206 -4.1407 18.2682 -0.7829

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