GENERAL INFO

Title: /vacuum/complexes scrh2o5triplete
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/15863
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: H 10 Cr 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: 0 3

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -867.379556877 Eh
Zero-point correction 0.124526 Eh
Thermal correction to Energy 0.139532 Eh
Thermal correction to Enthalpy 0.140476 Eh
Thermal correction to Gibbs Free Energy 0.083026 Eh
Sum of electronic and zero-point Energies -867.255031 Eh
Sum of electronic and thermal Energies -867.240025 Eh
Sum of electronic and thermal Enthalpies -867.239081 Eh
Sum of electronic and thermal Free Energies -867.296531 Eh

Spin

S^2

S**2 before annihilation = 2.1462

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7974 3.4433 3.5895 6.9105

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4369 -58.3730 -56.6935 -6.0339 -7.5861 -2.9490

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