GENERAL INFO

Title: 000149750
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82942
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 24 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: -1433.04857549 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2152 -1.5739 2.4936 2.9566

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.3129 -141.6671 -161.1935 -10.7347 14.5047 -0.9301

JOB |

Energies

Energy Value Units
SCF Done: -1433.04855663 Eh
Zero-point correction 0.398469 Eh
Thermal correction to Energy 0.423043 Eh
Thermal correction to Enthalpy 0.423988 Eh
Thermal correction to Gibbs Free Energy 0.342211 Eh
Sum of electronic and zero-point Energies -1432.650088 Eh
Sum of electronic and thermal Energies -1432.625513 Eh
Sum of electronic and thermal Enthalpies -1432.624569 Eh
Sum of electronic and thermal Free Energies -1432.706346 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1121 -1.8290 -2.3205 2.9568

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.9495 -142.6812 -161.2642 11.6181 12.9403 -1.6445

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