GENERAL INFO

Title: TS3OA_DMSO
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/493274
Program: Gaussian 16 ES64L-G16RevC.01
Author: DeSnoo, William: Tantillo, Dean
Formula: C33H52B2NO7PdS
Calculation type: Geometry optimization Minimum
Method(s): RPBE1PBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

JOB |

Energies

Energy Value Units
SCF Done: -2442.27910457 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7754 6.2118 -3.6447 7.4177

Quadrupole moment

XX YY ZZ XY XZ YZ
-243.0977 -221.5318 -251.2527 0.2602 -19.8212 -12.7571

JOB |

Energies

Energy Value Units
SCF Done: -2442.27910457 Eh
Zero-point correction 0.825634 Eh
Thermal correction to Energy 0.873392 Eh
Thermal correction to Enthalpy 0.874337 Eh
Thermal correction to Gibbs Free Energy 0.746770 Eh
Sum of electronic and zero-point Energies -2441.453470 Eh
Sum of electronic and thermal Energies -2441.405712 Eh
Sum of electronic and thermal Enthalpies -2441.404768 Eh
Sum of electronic and thermal Free Energies -2441.532334 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7754 6.2118 -3.6447 7.4177

Quadrupole moment

XX YY ZZ XY XZ YZ
-243.0977 -221.5319 -251.2527 0.2601 -19.8212 -12.7571

Report data Creative Commons License
This HTML file Creative Commons License