GENERAL INFO

Title: 000096162
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64536
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 10 Cl 2 O 2 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: -1968.76330987 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0813 0.0112 4.7438 5.1804

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8246 -115.5792 -137.2372 -0.0011 2.2197 -0.0434

JOB |

Energies

Energy Value Units
SCF Done: -1968.76331806 Eh
Zero-point correction 0.193144 Eh
Thermal correction to Energy 0.210581 Eh
Thermal correction to Enthalpy 0.211525 Eh
Thermal correction to Gibbs Free Energy 0.143535 Eh
Sum of electronic and zero-point Energies -1968.570174 Eh
Sum of electronic and thermal Energies -1968.552737 Eh
Sum of electronic and thermal Enthalpies -1968.551793 Eh
Sum of electronic and thermal Free Energies -1968.619784 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1995 -0.0133 -4.6901 5.1803

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.0452 -115.5794 -136.8632 0.0023 -2.3569 -0.0559

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