GENERAL INFO

Title: 000148610
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80156
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 19 N 3 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: -1522.70425405 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9409 -2.3180 1.4669 6.5437

Quadrupole moment

XX YY ZZ XY XZ YZ
-232.9232 -149.7580 -157.5892 12.1079 -11.2511 4.2945

JOB |

Energies

Energy Value Units
SCF Done: -1522.70421814 Eh
Zero-point correction 0.350674 Eh
Thermal correction to Energy 0.375571 Eh
Thermal correction to Enthalpy 0.376515 Eh
Thermal correction to Gibbs Free Energy 0.293813 Eh
Sum of electronic and zero-point Energies -1522.353544 Eh
Sum of electronic and thermal Energies -1522.328647 Eh
Sum of electronic and thermal Enthalpies -1522.327703 Eh
Sum of electronic and thermal Free Energies -1522.410405 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1663 -1.2109 -1.8251 6.5437

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.3416 -147.5302 -159.0087 1.8173 -12.7512 -1.0916

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