GENERAL INFO

Title: /vacuum/complexes h2sincl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17000
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 2 Cl 2 In 1 S 1
Calculation type: Single point TS
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1321.49834363 Eh
Zero-point correction 0.020797 Eh
Thermal correction to Energy 0.028185 Eh
Thermal correction to Enthalpy 0.029129 Eh
Thermal correction to Gibbs Free Energy -0.014239 Eh
Sum of electronic and zero-point Energies -1321.477547 Eh
Sum of electronic and thermal Energies -1321.470159 Eh
Sum of electronic and thermal Enthalpies -1321.469215 Eh
Sum of electronic and thermal Free Energies -1321.512582 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 5.4512 1.4096 5.6305

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.9896 -32.7035 -45.1811 0.0002 0.0001 4.7155

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