GENERAL INFO

Title: B2Pin2DMSO_OB
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/493243
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: -1373.70410868 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6532 8.8767 -1.9079 9.7868

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2726 -109.0467 -146.6330 3.1233 -3.2787 -3.4093

JOB |

Energies

Energy Value Units
SCF Done: -1373.70410868 Eh
Zero-point correction 0.444367 Eh
Thermal correction to Energy 0.470593 Eh
Thermal correction to Enthalpy 0.471537 Eh
Thermal correction to Gibbs Free Energy 0.389265 Eh
Sum of electronic and zero-point Energies -1373.259741 Eh
Sum of electronic and thermal Energies -1373.233516 Eh
Sum of electronic and thermal Enthalpies -1373.232572 Eh
Sum of electronic and thermal Free Energies -1373.314844 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6532 8.8767 -1.9080 9.7868

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2727 -109.0467 -146.6331 3.1233 -3.2787 -3.4093

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