GENERAL INFO

Title: 000178434
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104646
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 22 N 4 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: -1731.57736490 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1215 0.8502 -3.2206 6.9690

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.8611 -185.4986 -189.7318 -16.1413 -1.3916 1.4424

JOB |

Energies

Energy Value Units
SCF Done: -1731.57737120 Eh
Zero-point correction 0.417210 Eh
Thermal correction to Energy 0.445317 Eh
Thermal correction to Enthalpy 0.446262 Eh
Thermal correction to Gibbs Free Energy 0.355586 Eh
Sum of electronic and zero-point Energies -1731.160161 Eh
Sum of electronic and thermal Energies -1731.132054 Eh
Sum of electronic and thermal Enthalpies -1731.131110 Eh
Sum of electronic and thermal Free Energies -1731.221786 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0554 0.7547 3.3661 6.9691

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.2045 -185.6753 -189.7570 14.9864 -0.9099 -1.0176

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