GENERAL INFO

Title: 000261332
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169315
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H24N2S
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: -1396.97907665 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5779 -3.7163 -1.1404 3.9300

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.2907 -179.0201 -144.7197 -14.1614 -8.8534 -4.2662

JOB |

Energies

Energy Value Units
SCF Done: -1396.97905668 Eh
Zero-point correction 0.411494 Eh
Thermal correction to Energy 0.434710 Eh
Thermal correction to Enthalpy 0.435654 Eh
Thermal correction to Gibbs Free Energy 0.355145 Eh
Sum of electronic and zero-point Energies -1396.567563 Eh
Sum of electronic and thermal Energies -1396.544347 Eh
Sum of electronic and thermal Enthalpies -1396.543403 Eh
Sum of electronic and thermal Free Energies -1396.623912 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3820 -3.8851 0.4585 3.9307

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.5401 -177.5157 -148.8184 -17.1358 -5.2044 6.7389

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