GENERAL INFO

Title: 000128556
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66036
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 25 N 3 O 2 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: -1564.47089408 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9271 0.9366 0.4563 1.3946

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.7063 -169.3734 -164.8820 3.4607 -1.7978 1.1549

JOB |

Energies

Energy Value Units
SCF Done: -1564.47077428 Eh
Zero-point correction 0.431126 Eh
Thermal correction to Energy 0.455839 Eh
Thermal correction to Enthalpy 0.456784 Eh
Thermal correction to Gibbs Free Energy 0.372246 Eh
Sum of electronic and zero-point Energies -1564.039649 Eh
Sum of electronic and thermal Energies -1564.014935 Eh
Sum of electronic and thermal Enthalpies -1564.013991 Eh
Sum of electronic and thermal Free Energies -1564.098529 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9299 -0.9980 0.2910 1.3948

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.9222 -166.4505 -168.1132 -1.4587 4.1007 2.3905

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