GENERAL INFO

Title: 000206287
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124120
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H27N3O2S2
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: -1963.44663472 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1805 1.1992 4.3635 7.6601

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.6083 -177.6800 -192.0718 5.3628 32.0236 -12.3073

JOB |

Energies

Energy Value Units
SCF Done: -1963.44664068 Eh
Zero-point correction 0.448348 Eh
Thermal correction to Energy 0.476298 Eh
Thermal correction to Enthalpy 0.477242 Eh
Thermal correction to Gibbs Free Energy 0.388666 Eh
Sum of electronic and zero-point Energies -1962.998293 Eh
Sum of electronic and thermal Energies -1962.970343 Eh
Sum of electronic and thermal Enthalpies -1962.969399 Eh
Sum of electronic and thermal Free Energies -1963.057975 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1783 1.6031 -4.2352 7.6601

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.7619 -179.4608 -190.4560 -7.2323 31.0148 13.4062

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