GENERAL INFO

Title: /140 140_TMA_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/477047
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C5H17BNS
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: -678.068559235 Eh

Spin

S^2

S**2 before annihilation = 0.7538

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6814 -0.0088 -3.5348 3.5999

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.2155 -56.5949 -69.2552 0.1021 -9.6768 0.1243

JOB |

Energies

Energy Value Units
SCF Done: -678.068559235 Eh
Zero-point correction 0.216163 Eh
Thermal correction to Energy 0.230594 Eh
Thermal correction to Enthalpy 0.231539 Eh
Thermal correction to Gibbs Free Energy 0.172589 Eh
Sum of electronic and zero-point Energies -677.852396 Eh
Sum of electronic and thermal Energies -677.837965 Eh
Sum of electronic and thermal Enthalpies -677.837021 Eh
Sum of electronic and thermal Free Energies -677.895970 Eh

Spin

S^2

S**2 before annihilation = 0.7538

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6814 -0.0088 -3.5348 3.5999

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.2155 -56.5949 -69.2552 0.1021 -9.6768 0.1243

JOB |

Energies

Energy Value Units
SCF Done: -678.521554937 Eh

Energy Value Units
HF -678.5215549 Eh

Spin

S^2

S**2 before annihilation = 0.7546

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6441 -0.0080 -3.3706 3.4316

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0285 -57.0334 -69.4409 0.1055 -9.7637 0.1245

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