GENERAL INFO

Title: 000145582
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79242
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 2 Cl 3 N 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: -2100.16123848 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9593 2.4622 0.1889 2.6492

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4080 -90.2099 -97.2027 -0.6262 0.2095 0.5335

JOB |

Energies

Energy Value Units
SCF Done: -2100.16124377 Eh
Zero-point correction 0.070564 Eh
Thermal correction to Energy 0.082091 Eh
Thermal correction to Enthalpy 0.083035 Eh
Thermal correction to Gibbs Free Energy 0.029864 Eh
Sum of electronic and zero-point Energies -2100.090680 Eh
Sum of electronic and thermal Energies -2100.079153 Eh
Sum of electronic and thermal Enthalpies -2100.078208 Eh
Sum of electronic and thermal Free Energies -2100.131380 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9790 -2.4618 0.0048 2.6493

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6024 -88.7340 -97.2370 -0.7910 -0.0163 -0.0051

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