GENERAL INFO

Title: 000080669
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50477
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 7 Cl 3 S 2
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: -2560.57282303 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0575 2.7091 0.8071 2.8274

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1051 -128.1153 -116.9027 -0.1696 0.0911 3.4921

JOB |

Energies

Energy Value Units
SCF Done: -2560.57278111 Eh
Zero-point correction 0.138301 Eh
Thermal correction to Energy 0.152471 Eh
Thermal correction to Enthalpy 0.153415 Eh
Thermal correction to Gibbs Free Energy 0.095443 Eh
Sum of electronic and zero-point Energies -2560.434480 Eh
Sum of electronic and thermal Energies -2560.420310 Eh
Sum of electronic and thermal Enthalpies -2560.419366 Eh
Sum of electronic and thermal Free Energies -2560.477338 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0298 -2.6239 1.0542 2.8279

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1052 -126.5986 -116.0027 -0.0595 -0.1159 -3.2564

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