GENERAL INFO

Title: B2Pin2DMSO_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/493244
Program: Gaussian 16 ES64L-G16RevA.03
Author: DeSnoo, William: Tantillo, Dean
Formula: C14H30B2O5S
Calculation type: Geometry optimization TS
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: -1373.69881336 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9520 7.4167 2.6811 8.8212

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6633 -113.5581 -145.5911 -0.9361 1.1949 -1.1951

JOB |

Energies

Energy Value Units
SCF Done: -1373.69881336 Eh
Zero-point correction 0.443640 Eh
Thermal correction to Energy 0.469653 Eh
Thermal correction to Enthalpy 0.470597 Eh
Thermal correction to Gibbs Free Energy 0.388159 Eh
Sum of electronic and zero-point Energies -1373.255174 Eh
Sum of electronic and thermal Energies -1373.229161 Eh
Sum of electronic and thermal Enthalpies -1373.228216 Eh
Sum of electronic and thermal Free Energies -1373.310654 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9520 7.4167 2.6811 8.8212

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6633 -113.5581 -145.5911 -0.9361 1.1949 -1.1951

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