GENERAL INFO

Title: /vacuum/complexes ncscrh2o5triplete
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/16014
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 1 H 10 Cr 1 N 1 O 5 S 1
Calculation type: Single point Structure
Method(s): UB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 1 3

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -960.069898828 Eh
Zero-point correction 0.135837 Eh
Thermal correction to Energy 0.153828 Eh
Thermal correction to Enthalpy 0.154772 Eh
Thermal correction to Gibbs Free Energy 0.088966 Eh
Sum of electronic and zero-point Energies -959.934062 Eh
Sum of electronic and thermal Energies -959.916071 Eh
Sum of electronic and thermal Enthalpies -959.915127 Eh
Sum of electronic and thermal Free Energies -959.980932 Eh

Spin

S^2

S**2 before annihilation = 2.0585

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.5107 0.3801 1.9888 10.7039

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.6892 -46.2562 -45.8197 0.9038 2.2036 0.2850

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