GENERAL INFO

Title: 000232948
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135756
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H13Cl2N3O2S
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: -2248.94845951 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7556 -2.1693 3.8191 6.4735

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.7406 -163.9118 -165.8803 17.7665 -2.2803 7.3872

JOB |

Energies

Energy Value Units
SCF Done: -2248.94842739 Eh
Zero-point correction 0.263352 Eh
Thermal correction to Energy 0.285533 Eh
Thermal correction to Enthalpy 0.286477 Eh
Thermal correction to Gibbs Free Energy 0.206940 Eh
Sum of electronic and zero-point Energies -2248.685075 Eh
Sum of electronic and thermal Energies -2248.662894 Eh
Sum of electronic and thermal Enthalpies -2248.661950 Eh
Sum of electronic and thermal Free Energies -2248.741487 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6225 1.9915 -4.0707 6.4733

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.8824 -161.8231 -166.7227 -18.4975 5.9580 6.7642

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