GENERAL INFO

Title: 000227339
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143289
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H26N2S
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: -1398.15196136 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0194 0.9374 -0.8202 1.6095

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.6238 -158.8116 -157.2581 1.4766 5.3179 -2.9406

JOB |

Energies

Energy Value Units
SCF Done: -1398.15185445 Eh
Zero-point correction 0.429959 Eh
Thermal correction to Energy 0.455193 Eh
Thermal correction to Enthalpy 0.456137 Eh
Thermal correction to Gibbs Free Energy 0.370763 Eh
Sum of electronic and zero-point Energies -1397.721896 Eh
Sum of electronic and thermal Energies -1397.696662 Eh
Sum of electronic and thermal Enthalpies -1397.695718 Eh
Sum of electronic and thermal Free Energies -1397.781091 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1721 0.7995 -0.7617 1.6103

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.2186 -159.1115 -157.6679 2.6105 3.8198 -2.8547

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