GENERAL INFO

Title: 000002179
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/398
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 19 N 3 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: -1597.83493731 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5845 0.6793 0.3823 4.6503

Quadrupole moment

XX YY ZZ XY XZ YZ
-234.7633 -149.8938 -158.2985 -12.0008 3.2325 -16.4159

JOB |

Energies

Energy Value Units
SCF Done: -1597.83491809 Eh
Zero-point correction 0.354782 Eh
Thermal correction to Energy 0.380804 Eh
Thermal correction to Enthalpy 0.381748 Eh
Thermal correction to Gibbs Free Energy 0.295723 Eh
Sum of electronic and zero-point Energies -1597.480136 Eh
Sum of electronic and thermal Energies -1597.454114 Eh
Sum of electronic and thermal Enthalpies -1597.453170 Eh
Sum of electronic and thermal Free Energies -1597.539195 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4713 0.8711 0.9339 4.6501

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.4500 -141.3571 -171.3439 -22.0638 -6.2812 -4.5522

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