GENERAL INFO

Title: /140 140_2COOMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477035
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C7H16BO4S
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: -999.491644940 Eh

Spin

S^2

S**2 before annihilation = 0.7578

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5208 0.9801 -0.4787 7.5995

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2862 -80.4468 -93.6216 0.9193 2.8384 5.6911

JOB |

Energies

Energy Value Units
SCF Done: -999.491644940 Eh
Zero-point correction 0.227413 Eh
Thermal correction to Energy 0.245244 Eh
Thermal correction to Enthalpy 0.246189 Eh
Thermal correction to Gibbs Free Energy 0.178654 Eh
Sum of electronic and zero-point Energies -999.264232 Eh
Sum of electronic and thermal Energies -999.246400 Eh
Sum of electronic and thermal Enthalpies -999.245456 Eh
Sum of electronic and thermal Free Energies -999.312991 Eh

Spin

S^2

S**2 before annihilation = 0.7578

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5208 0.9801 -0.4787 7.5995

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2862 -80.4468 -93.6216 0.9193 2.8385 5.6911

JOB |

Energies

Energy Value Units
SCF Done: -1000.31810634 Eh

Energy Value Units
HF -1000.3181063 Eh

Spin

S^2

S**2 before annihilation = 0.7580

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5876 0.9686 -0.4971 7.6653

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6225 -81.6548 -94.1137 0.7418 3.0629 6.1241

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