GENERAL INFO

Title: 000148641
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80151
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: -1522.70400506 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7890 -2.8675 1.4035 6.6110

Quadrupole moment

XX YY ZZ XY XZ YZ
-235.1558 -144.8687 -157.8803 7.3269 -14.6685 4.5994

JOB |

Energies

Energy Value Units
SCF Done: -1522.70395166 Eh
Zero-point correction 0.350335 Eh
Thermal correction to Energy 0.375392 Eh
Thermal correction to Enthalpy 0.376336 Eh
Thermal correction to Gibbs Free Energy 0.292859 Eh
Sum of electronic and zero-point Energies -1522.353617 Eh
Sum of electronic and thermal Energies -1522.328560 Eh
Sum of electronic and thermal Enthalpies -1522.327616 Eh
Sum of electronic and thermal Free Energies -1522.411093 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1633 -1.6440 -1.7369 6.6110

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.4501 -145.0469 -158.9593 10.3714 -15.0331 -0.4430

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