GENERAL INFO

Title: 000005047
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4019
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: -1597.83909324 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0580 -2.6897 -1.2431 3.6076

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.5564 -168.4581 -164.3877 -8.1966 -61.8941 3.1824

JOB |

Energies

Energy Value Units
SCF Done: -1597.83897492 Eh
Zero-point correction 0.355529 Eh
Thermal correction to Energy 0.381779 Eh
Thermal correction to Enthalpy 0.382723 Eh
Thermal correction to Gibbs Free Energy 0.294203 Eh
Sum of electronic and zero-point Energies -1597.483446 Eh
Sum of electronic and thermal Energies -1597.457196 Eh
Sum of electronic and thermal Enthalpies -1597.456251 Eh
Sum of electronic and thermal Free Energies -1597.544772 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0161 2.7928 -1.0735 3.6079

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.2188 -163.9473 -168.9961 49.2018 37.5391 2.2451

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