GENERAL INFO

Title: int_i_opt
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/312095
Program: Gaussian 16 ES64L-G16RevA.03
Author: Artigas Ruf, Albert
Formula: C14H17NO2S
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
Temperature 363.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1147.08687822 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0048 4.7423 -1.5454 5.0880

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7708 -118.6281 -114.7670 3.6392 -1.0235 5.5946

JOB |

Energies

Energy Value Units
SCF Done: -1147.08687822 Eh
Zero-point correction 0.282655 Eh
Thermal correction to Energy 0.308592 Eh
Thermal correction to Enthalpy 0.309742 Eh
Thermal correction to Gibbs Free Energy 0.217970 Eh
Sum of electronic and zero-point Energies -1146.804223 Eh
Sum of electronic and thermal Energies -1146.778286 Eh
Sum of electronic and thermal Enthalpies -1146.777136 Eh
Sum of electronic and thermal Free Energies -1146.868908 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0048 4.7423 -1.5454 5.0880

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7709 -118.6282 -114.7670 3.6392 -1.0235 5.5946

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