GENERAL INFO

Title: /vacuum/complexes srhh2o5
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/17130
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 10 O 5 Rh 1 S 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: -890.712770813 Eh
Zero-point correction 0.128318 Eh
Thermal correction to Energy 0.142392 Eh
Thermal correction to Enthalpy 0.143336 Eh
Thermal correction to Gibbs Free Energy 0.088789 Eh
Sum of electronic and zero-point Energies -890.584453 Eh
Sum of electronic and thermal Energies -890.570379 Eh
Sum of electronic and thermal Enthalpies -890.569435 Eh
Sum of electronic and thermal Free Energies -890.623981 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5934 -0.7183 3.2676 6.5176

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.9788 -44.9210 -43.7612 1.5025 0.4095 -0.4926

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