GENERAL INFO

Title: 000183368
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113465
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 23 N 5 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: -1786.68150236 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5014 -2.5420 -2.1349 3.6434

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.0987 -203.3301 -171.2212 -30.0574 -3.6502 19.2416

JOB |

Energies

Energy Value Units
SCF Done: -1786.68147235 Eh
Zero-point correction 0.428781 Eh
Thermal correction to Energy 0.458941 Eh
Thermal correction to Enthalpy 0.459885 Eh
Thermal correction to Gibbs Free Energy 0.365053 Eh
Sum of electronic and zero-point Energies -1786.252691 Eh
Sum of electronic and thermal Energies -1786.222532 Eh
Sum of electronic and thermal Enthalpies -1786.221587 Eh
Sum of electronic and thermal Free Energies -1786.316419 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5307 -3.5870 -0.3614 3.6440

Quadrupole moment

XX YY ZZ XY XZ YZ
-227.2468 -159.7779 -197.5805 11.3353 17.5335 -8.3448

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