GENERAL INFO

Title: /vacuum/complexes h2szncl3_newfix2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/15825
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 2 Cl 3 S 1 Zn 1
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 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: -2007.40013869 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4727 -0.1720 2.3039 4.1710

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9806 -88.0531 -82.8429 -0.4291 7.2156 -0.4800

JOB |

Energies

Energy Value Units
SCF Done: -2007.40013869 Eh
Zero-point correction 0.019990 Eh
Thermal correction to Energy 0.030245 Eh
Thermal correction to Enthalpy 0.031189 Eh
Thermal correction to Gibbs Free Energy -0.019036 Eh
Sum of electronic and zero-point Energies -2007.380148 Eh
Sum of electronic and thermal Energies -2007.369894 Eh
Sum of electronic and thermal Enthalpies -2007.368950 Eh
Sum of electronic and thermal Free Energies -2007.419175 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4727 -0.1720 2.3039 4.1710

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9806 -88.0531 -82.8429 -0.4291 7.2156 -0.4800

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