GENERAL INFO

Title: 000168857
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103026
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 28 N 2 O 2 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1587.60064162 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1029 -1.5542 3.7240 4.5503

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.4434 -140.9814 -170.9436 -8.2470 3.1416 2.9410

JOB |

Energies

Energy Value Units
SCF Done: -1587.60062285 Eh
Zero-point correction 0.461828 Eh
Thermal correction to Energy 0.492360 Eh
Thermal correction to Enthalpy 0.493305 Eh
Thermal correction to Gibbs Free Energy 0.395244 Eh
Sum of electronic and zero-point Energies -1587.138795 Eh
Sum of electronic and thermal Energies -1587.108262 Eh
Sum of electronic and thermal Enthalpies -1587.107318 Eh
Sum of electronic and thermal Free Energies -1587.205379 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6026 2.7098 3.6060 4.5508

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.0811 -154.5684 -170.7804 3.8979 -0.2027 -5.0282

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