GENERAL INFO

Title: B2Pin2DMSO
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/493242
Program: Gaussian 16 ES64L-G16RevA.03
Author: DeSnoo, William: Tantillo, Dean
Formula: C14H30B2O5S
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: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -1373.70525548 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5965 5.7469 2.8544 6.4444

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4905 -121.4738 -145.0612 -0.4193 0.7669 -0.9730

JOB |

Energies

Energy Value Units
SCF Done: -1373.70525548 Eh
Zero-point correction 0.444529 Eh
Thermal correction to Energy 0.471413 Eh
Thermal correction to Enthalpy 0.472358 Eh
Thermal correction to Gibbs Free Energy 0.388777 Eh
Sum of electronic and zero-point Energies -1373.260727 Eh
Sum of electronic and thermal Energies -1373.233842 Eh
Sum of electronic and thermal Enthalpies -1373.232898 Eh
Sum of electronic and thermal Free Energies -1373.316478 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5965 5.7469 2.8543 6.4444

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4905 -121.4738 -145.0612 -0.4193 0.7669 -0.9730

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