GENERAL INFO

Title: 000030711
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20835
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 23 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: -1525.20761667 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3577 1.7702 2.0302 2.7172

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.4313 -154.2108 -156.3068 -6.3625 1.1885 2.9855

JOB |

Energies

Energy Value Units
SCF Done: -1525.20760048 Eh
Zero-point correction 0.399363 Eh
Thermal correction to Energy 0.424479 Eh
Thermal correction to Enthalpy 0.425423 Eh
Thermal correction to Gibbs Free Energy 0.337885 Eh
Sum of electronic and zero-point Energies -1524.808237 Eh
Sum of electronic and thermal Energies -1524.783122 Eh
Sum of electronic and thermal Enthalpies -1524.782177 Eh
Sum of electronic and thermal Free Energies -1524.869716 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2396 -2.3180 1.3986 2.7179

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.8125 -155.3775 -157.2842 -8.3781 -0.5807 -0.7027

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