GENERAL INFO

Title: ts-89-s-prw
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/304874
Program: Gaussian 16 ES64L-G16RevC.01
Author: Kiriakidi, Sofia
Formula: C6H9Cl2MoNO4
Calculation type: Geometry optimization Minimum
Method(s): UB3PW91
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1577.47920164 Eh

Spin

S^2

S**2 before annihilation = 0.4273

JOB |

Energies

Energy Value Units
SCF Done: -1577.47920164 Eh
Zero-point correction 0.153012 Eh
Thermal correction to Energy 0.168608 Eh
Thermal correction to Enthalpy 0.169552 Eh
Thermal correction to Gibbs Free Energy 0.108519 Eh
Sum of electronic and zero-point Energies -1577.326189 Eh
Sum of electronic and thermal Energies -1577.310594 Eh
Sum of electronic and thermal Enthalpies -1577.309650 Eh
Sum of electronic and thermal Free Energies -1577.370683 Eh

Spin

S^2

S**2 before annihilation = 0.4273

IR spectrum

Selected frequency:

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