GENERAL INFO

Title: /vacuum/complexes syh2o5
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/15832
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 10 O 5 S 1 Y 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: -818.651237236 Eh
Zero-point correction 0.122990 Eh
Thermal correction to Energy 0.140196 Eh
Thermal correction to Enthalpy 0.141140 Eh
Thermal correction to Gibbs Free Energy 0.077992 Eh
Sum of electronic and zero-point Energies -818.528247 Eh
Sum of electronic and thermal Energies -818.511042 Eh
Sum of electronic and thermal Enthalpies -818.510097 Eh
Sum of electronic and thermal Free Energies -818.573245 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3214 1.5095 -6.8616 9.4509

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.2126 -35.4764 -51.9539 -0.4782 12.1041 2.2992

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