GENERAL INFO

Title: 000127634
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66516
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 10 Cl 3 N 1 O 3 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: -2482.63657097 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0752 -1.0345 3.1157 3.4545

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.6801 -149.9558 -130.5695 -0.1964 -6.0804 1.6456

JOB |

Energies

Energy Value Units
SCF Done: -2482.63653655 Eh
Zero-point correction 0.193051 Eh
Thermal correction to Energy 0.213584 Eh
Thermal correction to Enthalpy 0.214528 Eh
Thermal correction to Gibbs Free Energy 0.139546 Eh
Sum of electronic and zero-point Energies -2482.443486 Eh
Sum of electronic and thermal Energies -2482.422953 Eh
Sum of electronic and thermal Enthalpies -2482.422009 Eh
Sum of electronic and thermal Free Energies -2482.496991 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3134 3.1750 0.3569 3.4545

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.2857 -135.9981 -145.2655 6.4951 3.8143 8.6210

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