GENERAL INFO

Title: 000114607
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94069
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 21 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: -1562.12724692 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4409 -0.8952 -0.1803 8.4901

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.1745 -152.6877 -171.6582 -7.2573 -5.6191 0.0719

JOB |

Energies

Energy Value Units
SCF Done: -1562.12725259 Eh
Zero-point correction 0.382999 Eh
Thermal correction to Energy 0.408666 Eh
Thermal correction to Enthalpy 0.409610 Eh
Thermal correction to Gibbs Free Energy 0.324283 Eh
Sum of electronic and zero-point Energies -1561.744254 Eh
Sum of electronic and thermal Energies -1561.718587 Eh
Sum of electronic and thermal Enthalpies -1561.717643 Eh
Sum of electronic and thermal Free Energies -1561.802969 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4740 0.3455 -0.3972 8.4903

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.8798 -151.7186 -171.9346 -5.3860 5.1889 -0.1856

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