GENERAL INFO

Title: 000191132
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116285
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 28 N 1 O 1 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1381.53455557 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8787 3.2770 -0.6074 8.5546

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.2745 -122.8232 -132.4699 -36.9577 6.9372 -8.3871

JOB |

Energies

Energy Value Units
SCF Done: -1381.53451383 Eh
Zero-point correction 0.448104 Eh
Thermal correction to Energy 0.473613 Eh
Thermal correction to Enthalpy 0.474557 Eh
Thermal correction to Gibbs Free Energy 0.389465 Eh
Sum of electronic and zero-point Energies -1381.086410 Eh
Sum of electronic and thermal Energies -1381.060901 Eh
Sum of electronic and thermal Enthalpies -1381.059957 Eh
Sum of electronic and thermal Free Energies -1381.145049 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5912 -0.7251 0.9548 7.6853

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.8983 -130.2188 -138.3936 -18.8059 8.0320 3.6441

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