GENERAL INFO

Title: /140 140_COOMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477043
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C6H14BO2S
Calculation type: Geometry optimization TS
Method(s): UwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -809.909538211 Eh

Spin

S^2

S**2 before annihilation = 0.7605

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6530 -2.9753 1.5302 3.4088

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4654 -65.1657 -71.8877 2.2984 -6.4804 4.4215

JOB |

Energies

Energy Value Units
SCF Done: -809.909538211 Eh
Zero-point correction 0.193694 Eh
Thermal correction to Energy 0.207923 Eh
Thermal correction to Enthalpy 0.208867 Eh
Thermal correction to Gibbs Free Energy 0.151446 Eh
Sum of electronic and zero-point Energies -809.715845 Eh
Sum of electronic and thermal Energies -809.701615 Eh
Sum of electronic and thermal Enthalpies -809.700671 Eh
Sum of electronic and thermal Free Energies -809.758092 Eh

Spin

S^2

S**2 before annihilation = 0.7605

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6530 -2.9753 1.5302 3.4088

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4654 -65.1657 -71.8877 2.2984 -6.4804 4.4215

JOB |

Energies

Energy Value Units
SCF Done: -810.517976631 Eh

Energy Value Units
HF -810.5179766 Eh

Spin

S^2

S**2 before annihilation = 0.7604

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7011 -2.7052 1.3849 3.1189

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2666 -65.4528 -72.2737 2.3984 -6.7431 4.1283

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