GENERAL INFO

Title: /140 140_2COOMe_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477036
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C7H16BO4S
Calculation type: Geometry optimization Minimum
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: -999.514220047 Eh

Spin

S^2

S**2 before annihilation = 0.7580

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3896 -0.8147 1.1274 2.7649

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0584 -73.9686 -95.2199 -6.0468 -6.0334 -3.4628

JOB |

Energies

Energy Value Units
SCF Done: -999.514220047 Eh
Zero-point correction 0.230870 Eh
Thermal correction to Energy 0.249269 Eh
Thermal correction to Enthalpy 0.250213 Eh
Thermal correction to Gibbs Free Energy 0.182812 Eh
Sum of electronic and zero-point Energies -999.283350 Eh
Sum of electronic and thermal Energies -999.264951 Eh
Sum of electronic and thermal Enthalpies -999.264007 Eh
Sum of electronic and thermal Free Energies -999.331408 Eh

Spin

S^2

S**2 before annihilation = 0.7580

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3896 -0.8147 1.1274 2.7649

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0584 -73.9686 -95.2199 -6.0468 -6.0334 -3.4628

JOB |

Energies

Energy Value Units
SCF Done: -1000.33971419 Eh

Energy Value Units
HF -1000.3397142 Eh

Spin

S^2

S**2 before annihilation = 0.7580

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3574 -0.6571 0.8862 2.6028

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1105 -74.6440 -95.5095 -5.7491 -6.1032 -3.9391

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