GENERAL INFO

Title: 000170418
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102438
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 23 N 2 O 1 S 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1280.90386310 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-18.8491 3.4626 -1.2861 19.2076

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7023 -110.2640 -130.9550 2.5865 -9.7040 3.2934

JOB |

Energies

Energy Value Units
SCF Done: -1280.90384985 Eh
Zero-point correction 0.373925 Eh
Thermal correction to Energy 0.395445 Eh
Thermal correction to Enthalpy 0.396389 Eh
Thermal correction to Gibbs Free Energy 0.323977 Eh
Sum of electronic and zero-point Energies -1280.529925 Eh
Sum of electronic and thermal Energies -1280.508405 Eh
Sum of electronic and thermal Enthalpies -1280.507461 Eh
Sum of electronic and thermal Free Energies -1280.579873 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
18.4793 -2.9887 -1.5187 18.7809

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1304 -109.9683 -130.1989 3.4621 9.4366 -1.5336

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