GENERAL INFO

Title: /vacuum/complexes scnyh2o5
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/15867
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 H 10 N 1 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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -911.153762325 Eh
Zero-point correction 0.133430 Eh
Thermal correction to Energy 0.152212 Eh
Thermal correction to Enthalpy 0.153156 Eh
Thermal correction to Gibbs Free Energy 0.085146 Eh
Sum of electronic and zero-point Energies -911.020333 Eh
Sum of electronic and thermal Energies -911.001550 Eh
Sum of electronic and thermal Enthalpies -911.000606 Eh
Sum of electronic and thermal Free Energies -911.068617 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.4487 1.8512 0.7029 13.5937

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.1068 -36.3157 -31.9104 1.3039 -1.0992 -0.9499

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