GENERAL INFO

Title: /OPTFREQ PRODUCT_4A
Browse item: https://iochem.udg.edu:8443/browse/handle/100/688
Program: Gaussian 09 ES64L-G09RevE.01
Author: Artigas, Albert
Formula: C 15 H 17 N 1 O 2 S 1
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 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: -1185.18364791 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4351 2.9324 -2.0531 4.3294

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1487 -123.5939 -120.4875 5.9901 -0.6330 5.2031

JOB |

Energies

Energy Value Units
SCF Done: -1185.18364791 Eh
Zero-point correction 0.289381 Eh
Thermal correction to Energy 0.307800 Eh
Thermal correction to Enthalpy 0.308744 Eh
Thermal correction to Gibbs Free Energy 0.240149 Eh
Sum of electronic and zero-point Energies -1184.894267 Eh
Sum of electronic and thermal Energies -1184.875848 Eh
Sum of electronic and thermal Enthalpies -1184.874904 Eh
Sum of electronic and thermal Free Energies -1184.943499 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4351 2.9324 -2.0531 4.3294

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1486 -123.5939 -120.4875 5.9900 -0.6330 5.2031

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