GENERAL INFO

Title: 000042038
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27014
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 13 Cl 4 N 1 O 2 S 1
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: -2945.12522149 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1976 -0.0400 4.0997 6.6200

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.6573 -161.6493 -171.5580 -0.3996 -11.6053 -0.0826

JOB |

Energies

Energy Value Units
SCF Done: -2945.12524036 Eh
Zero-point correction 0.231333 Eh
Thermal correction to Energy 0.255029 Eh
Thermal correction to Enthalpy 0.255973 Eh
Thermal correction to Gibbs Free Energy 0.172464 Eh
Sum of electronic and zero-point Energies -2944.893907 Eh
Sum of electronic and thermal Energies -2944.870212 Eh
Sum of electronic and thermal Enthalpies -2944.869267 Eh
Sum of electronic and thermal Free Energies -2944.952776 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2176 0.1192 -4.0728 6.6200

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.1422 -161.6834 -171.3949 1.0157 -12.6616 0.5515

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