GENERAL INFO

Title: /vacuum/complexes tiofenozncl3_newfix
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/15827
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 4 H 4 Cl 3 S 1 Zn 1
Calculation type: Geometry optimization Minimum
Method(s): B3LYP - Grimme-D3
Temperature 298.150 298.150 K
Pressure 1.00000 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (calculation did not converge)

MOLECULAR INFO

Charge / Multiplicity: -1 1

Frozen section

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2161.00606682 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2726 0.0036 -2.0756 8.5290

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5191 -108.4069 -111.7559 -0.0017 -2.0359 0.0150

JOB |

Energies

Energy Value Units
SCF Done: -2161.00606682 Eh
Zero-point correction 0.070771 Eh
Thermal correction to Energy 0.082844 Eh
Thermal correction to Enthalpy 0.083789 Eh
Thermal correction to Gibbs Free Energy 0.027710 Eh
Sum of electronic and zero-point Energies -2160.935296 Eh
Sum of electronic and thermal Energies -2160.923222 Eh
Sum of electronic and thermal Enthalpies -2160.922278 Eh
Sum of electronic and thermal Free Energies -2160.978357 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2726 0.0036 -2.0756 8.5290

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5191 -108.4069 -111.7559 -0.0017 -2.0359 0.0150

JOB |

Energies

Energy Value Units
SCF Done: -2161.02219881 Eh
Zero-point correction 0.069993 Eh
Thermal correction to Energy 0.081700 Eh
Thermal correction to Enthalpy 0.082644 Eh
Thermal correction to Gibbs Free Energy 0.026605 Eh
Sum of electronic and zero-point Energies -2160.952206 Eh
Sum of electronic and thermal Energies -2160.940499 Eh
Sum of electronic and thermal Enthalpies -2160.939555 Eh
Sum of electronic and thermal Free Energies -2160.995594 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9598 -0.0013 -0.6789 5.9983

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0566 -107.1095 -109.8110 -0.0151 -0.7535 0.0075

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