GENERAL INFO

Title: 000103558
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83643
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 21 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: -1279.83055655 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3373 2.9831 -0.0491 5.2644

Quadrupole moment

XX YY ZZ XY XZ YZ
-4.8793 -101.9337 -140.9179 6.0815 0.9667 0.6640

JOB |

Energies

Energy Value Units
SCF Done: -1279.83058547 Eh
Zero-point correction 0.350447 Eh
Thermal correction to Energy 0.372140 Eh
Thermal correction to Enthalpy 0.373084 Eh
Thermal correction to Gibbs Free Energy 0.298122 Eh
Sum of electronic and zero-point Energies -1279.480139 Eh
Sum of electronic and thermal Energies -1279.458446 Eh
Sum of electronic and thermal Enthalpies -1279.457501 Eh
Sum of electronic and thermal Free Energies -1279.532464 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7663 3.2630 -0.0794 4.2785

Quadrupole moment

XX YY ZZ XY XZ YZ
-6.6021 -102.2025 -140.8841 2.2374 2.1855 0.7823

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