GENERAL INFO

Title: 000037113
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23374
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 5 Cl 3 N 2 O 1 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: -2155.65794046 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0704 -1.7104 1.2083 2.3518

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8989 -102.1027 -95.0934 -0.3335 -4.3725 -3.8064

JOB |

Energies

Energy Value Units
SCF Done: -2155.65797469 Eh
Zero-point correction 0.100819 Eh
Thermal correction to Energy 0.113703 Eh
Thermal correction to Enthalpy 0.114647 Eh
Thermal correction to Gibbs Free Energy 0.059259 Eh
Sum of electronic and zero-point Energies -2155.557156 Eh
Sum of electronic and thermal Energies -2155.544272 Eh
Sum of electronic and thermal Enthalpies -2155.543328 Eh
Sum of electronic and thermal Free Energies -2155.598716 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2406 1.9926 -0.1480 2.3519

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2609 -97.2717 -100.1017 -1.5768 3.4009 -5.4934

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