GENERAL INFO

Title: /vacuum/complexes smewco5
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16294
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 6 H 3 O 5 S 1 W 1
Calculation type: Single point Structure
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: -1072.12773813 Eh
Zero-point correction 0.079077 Eh
Thermal correction to Energy 0.095397 Eh
Thermal correction to Enthalpy 0.096341 Eh
Thermal correction to Gibbs Free Energy 0.031876 Eh
Sum of electronic and zero-point Energies -1072.048661 Eh
Sum of electronic and thermal Energies -1072.032342 Eh
Sum of electronic and thermal Enthalpies -1072.031397 Eh
Sum of electronic and thermal Free Energies -1072.095862 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4500 -0.1127 -1.4813 1.5522

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.9744 -118.5847 -122.1638 -0.5260 -6.8911 -0.2794

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