GENERAL INFO

Title: 000055521
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37066
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 21 N 1 O 3 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: -1375.61131412 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4378 -2.5304 2.6416 3.6841

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3106 -131.7119 -142.5879 4.5797 1.1679 2.9023

JOB |

Energies

Energy Value Units
SCF Done: -1375.61122740 Eh
Zero-point correction 0.349731 Eh
Thermal correction to Energy 0.372727 Eh
Thermal correction to Enthalpy 0.373671 Eh
Thermal correction to Gibbs Free Energy 0.292605 Eh
Sum of electronic and zero-point Energies -1375.261496 Eh
Sum of electronic and thermal Energies -1375.238500 Eh
Sum of electronic and thermal Enthalpies -1375.237556 Eh
Sum of electronic and thermal Free Energies -1375.318623 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7687 -1.6997 3.1764 3.6836

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1628 -130.9715 -142.9395 3.9326 2.1038 -0.5728

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