GENERAL INFO

Title: 000069500
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41670
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 20 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1279.42856293 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7687 -3.3698 -0.0700 3.4571

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1252 -129.2705 -135.1238 -9.3337 0.5990 -0.0579

JOB |

Energies

Energy Value Units
SCF Done: -1279.42859766 Eh
Zero-point correction 0.337834 Eh
Thermal correction to Energy 0.358802 Eh
Thermal correction to Enthalpy 0.359747 Eh
Thermal correction to Gibbs Free Energy 0.286823 Eh
Sum of electronic and zero-point Energies -1279.090764 Eh
Sum of electronic and thermal Energies -1279.069795 Eh
Sum of electronic and thermal Enthalpies -1279.068851 Eh
Sum of electronic and thermal Free Energies -1279.141774 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7507 3.3710 -0.1503 3.4569

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9008 -129.1191 -135.0903 -9.1333 -0.1829 -0.9825

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