GENERAL INFO

Title: /140 140_COOMe_add1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477045
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C6H14BO2S
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: -809.912547667 Eh

Spin

S^2

S**2 before annihilation = 0.7539

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8295 -2.0394 2.7972 3.9154

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6782 -60.3133 -76.0278 2.1591 -7.7985 3.5091

JOB |

Energies

Energy Value Units
SCF Done: -809.912547667 Eh
Zero-point correction 0.193722 Eh
Thermal correction to Energy 0.209064 Eh
Thermal correction to Enthalpy 0.210008 Eh
Thermal correction to Gibbs Free Energy 0.148803 Eh
Sum of electronic and zero-point Energies -809.718826 Eh
Sum of electronic and thermal Energies -809.703484 Eh
Sum of electronic and thermal Enthalpies -809.702540 Eh
Sum of electronic and thermal Free Energies -809.763745 Eh

Spin

S^2

S**2 before annihilation = 0.7539

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8295 -2.0394 2.7972 3.9154

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6782 -60.3133 -76.0278 2.1591 -7.7985 3.5091

JOB |

Energies

Energy Value Units
SCF Done: -810.521566854 Eh

Energy Value Units
HF -810.5215669 Eh

Spin

S^2

S**2 before annihilation = 0.7540

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9114 -1.8528 2.5787 3.7062

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2979 -60.7872 -76.3297 2.3141 -8.0139 3.2976

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