GENERAL INFO

Title: /vacuum/complexes scncrh2o5triplete
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/15879
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: -960.061547515 Eh
Zero-point correction 0.136213 Eh
Thermal correction to Energy 0.153525 Eh
Thermal correction to Enthalpy 0.154470 Eh
Thermal correction to Gibbs Free Energy 0.092813 Eh
Sum of electronic and zero-point Energies -959.925335 Eh
Sum of electronic and thermal Energies -959.908022 Eh
Sum of electronic and thermal Enthalpies -959.907078 Eh
Sum of electronic and thermal Free Energies -959.968735 Eh

Spin

S^2

S**2 before annihilation = 2.0065

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.3891 -0.1853 -0.2198 9.3935

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.0967 -54.0167 -41.9330 -0.6099 1.5180 -1.3859

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