GENERAL INFO

Title: /vacuum/complexes tiofenoincl2_newfix
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/15828
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 4 H 4 Cl 2 In 1 S 1
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 298.150 K
Pressure 1.00000 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

Frozen section

Full point group
Full point group CS NOp 2

JOB |

Energies

Energy Value Units
SCF Done: -1475.13075576 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8444 5.3890 0.0000 5.4548

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3496 -48.5952 -66.1943 -4.5117 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1475.13075576 Eh
Zero-point correction 0.069842 Eh
Thermal correction to Energy 0.079062 Eh
Thermal correction to Enthalpy 0.080006 Eh
Thermal correction to Gibbs Free Energy 0.031611 Eh
Sum of electronic and zero-point Energies -1475.060914 Eh
Sum of electronic and thermal Energies -1475.051694 Eh
Sum of electronic and thermal Enthalpies -1475.050749 Eh
Sum of electronic and thermal Free Energies -1475.099145 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8444 5.3890 0.0000 5.4548

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3496 -48.5952 -66.1943 -4.5117 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1475.13126971 Eh
Zero-point correction 0.069770 Eh
Thermal correction to Energy 0.079042 Eh
Thermal correction to Enthalpy 0.079986 Eh
Thermal correction to Gibbs Free Energy 0.031409 Eh
Sum of electronic and zero-point Energies -1475.061500 Eh
Sum of electronic and thermal Energies -1475.052228 Eh
Sum of electronic and thermal Enthalpies -1475.051284 Eh
Sum of electronic and thermal Free Energies -1475.099861 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7808 5.0180 0.0000 5.0784

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2231 -48.7375 -66.1291 -4.3562 0.0000 0.0000

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