GENERAL INFO

Title: /140 140_2COOMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477037
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: -999.505913529 Eh

Spin

S^2

S**2 before annihilation = 0.7542

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5574 1.1638 -1.8062 5.0386

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5021 -85.4658 -91.5933 -12.3628 9.7770 3.2241

JOB |

Energies

Energy Value Units
SCF Done: -999.505913529 Eh
Zero-point correction 0.232089 Eh
Thermal correction to Energy 0.251028 Eh
Thermal correction to Enthalpy 0.251972 Eh
Thermal correction to Gibbs Free Energy 0.180630 Eh
Sum of electronic and zero-point Energies -999.273825 Eh
Sum of electronic and thermal Energies -999.254886 Eh
Sum of electronic and thermal Enthalpies -999.253942 Eh
Sum of electronic and thermal Free Energies -999.325284 Eh

Spin

S^2

S**2 before annihilation = 0.7542

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5574 1.1638 -1.8062 5.0386

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.5021 -85.4658 -91.5933 -12.3628 9.7770 3.2241

JOB |

Energies

Energy Value Units
SCF Done: -1000.33541764 Eh

Energy Value Units
HF -1000.3354176 Eh

Spin

S^2

S**2 before annihilation = 0.7543

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6252 0.9506 -1.6953 5.0170

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.2107 -86.5001 -91.7868 -12.4278 9.8215 2.8664

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