GENERAL INFO

Title: 000254223
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192628
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H27NS
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: -1306.00078527 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7210 0.0787 -1.8539 1.9908

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.9975 -137.4786 -147.1257 -1.5376 2.3565 1.3279

JOB |

Energies

Energy Value Units
SCF Done: -1306.00077676 Eh
Zero-point correction 0.432659 Eh
Thermal correction to Energy 0.454071 Eh
Thermal correction to Enthalpy 0.455015 Eh
Thermal correction to Gibbs Free Energy 0.383091 Eh
Sum of electronic and zero-point Energies -1305.568118 Eh
Sum of electronic and thermal Energies -1305.546705 Eh
Sum of electronic and thermal Enthalpies -1305.545761 Eh
Sum of electronic and thermal Free Energies -1305.617685 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6158 -0.3024 1.8677 1.9897

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.6288 -139.8237 -146.8523 -6.2826 -2.4747 -0.2975

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