GENERAL INFO

Title: 000183366
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113482
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 21 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: -1747.43622574 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7907 -3.2186 -1.7451 5.2701

Quadrupole moment

XX YY ZZ XY XZ YZ
-269.5843 -167.7369 -178.8886 -7.5020 -4.3283 2.0527

JOB |

Energies

Energy Value Units
SCF Done: -1747.43626946 Eh
Zero-point correction 0.401535 Eh
Thermal correction to Energy 0.430317 Eh
Thermal correction to Enthalpy 0.431262 Eh
Thermal correction to Gibbs Free Energy 0.339431 Eh
Sum of electronic and zero-point Energies -1747.034734 Eh
Sum of electronic and thermal Energies -1747.005952 Eh
Sum of electronic and thermal Enthalpies -1747.005008 Eh
Sum of electronic and thermal Free Energies -1747.096839 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0774 -3.2356 0.8192 5.2693

Quadrupole moment

XX YY ZZ XY XZ YZ
-263.6092 -169.8558 -179.2251 17.6533 -4.3009 1.2776

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