GENERAL INFO

Title: 000161247
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101754
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 7 Cl 3 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: -2237.62915574 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6015 1.3976 -2.2143 3.6911

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1090 -115.4593 -112.3800 2.1360 -7.2174 8.1667

JOB |

Energies

Energy Value Units
SCF Done: -2237.62920280 Eh
Zero-point correction 0.137031 Eh
Thermal correction to Energy 0.153277 Eh
Thermal correction to Enthalpy 0.154221 Eh
Thermal correction to Gibbs Free Energy 0.089284 Eh
Sum of electronic and zero-point Energies -2237.492172 Eh
Sum of electronic and thermal Energies -2237.475926 Eh
Sum of electronic and thermal Enthalpies -2237.474982 Eh
Sum of electronic and thermal Free Energies -2237.539919 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6343 -0.2419 2.5739 3.6910

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6510 -105.2605 -121.6983 2.6976 -3.4576 -3.0632

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