GENERAL INFO

Title: /36 36_COOMe_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474684
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C16H21BNO2S
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: -1249.54724865 Eh

Spin

S^2

S**2 before annihilation = 0.7581

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.6794 3.1251 -2.9700 11.5168

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.7241 -119.9648 -130.4613 -6.8628 14.5098 -3.0125

JOB |

Energies

Energy Value Units
SCF Done: -1249.54724865 Eh
Zero-point correction 0.344068 Eh
Thermal correction to Energy 0.366003 Eh
Thermal correction to Enthalpy 0.366947 Eh
Thermal correction to Gibbs Free Energy 0.289084 Eh
Sum of electronic and zero-point Energies -1249.203181 Eh
Sum of electronic and thermal Energies -1249.181246 Eh
Sum of electronic and thermal Enthalpies -1249.180302 Eh
Sum of electronic and thermal Free Energies -1249.258164 Eh

Spin

S^2

S**2 before annihilation = 0.7581

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.6794 3.1251 -2.9700 11.5168

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.7241 -119.9649 -130.4613 -6.8628 14.5099 -3.0125

JOB |

Energies

Energy Value Units
SCF Done: -1250.61010157 Eh

Energy Value Units
HF -1250.6101016 Eh

Spin

S^2

S**2 before annihilation = 0.7579

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.8650 3.2060 -2.9258 11.6999

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.7981 -120.2234 -130.8405 -7.4564 14.5438 -2.9591

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