GENERAL INFO

Title: 000153810
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98044
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 24 N 4 O 4 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: -1844.82532258 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3420 -0.5747 5.4870 5.5276

Quadrupole moment

XX YY ZZ XY XZ YZ
-255.4223 -190.1031 -188.2719 30.9023 -69.0818 10.6590

JOB |

Energies

Energy Value Units
SCF Done: -1844.82524080 Eh
Zero-point correction 0.435451 Eh
Thermal correction to Energy 0.467981 Eh
Thermal correction to Enthalpy 0.468925 Eh
Thermal correction to Gibbs Free Energy 0.368270 Eh
Sum of electronic and zero-point Energies -1844.389790 Eh
Sum of electronic and thermal Energies -1844.357260 Eh
Sum of electronic and thermal Enthalpies -1844.356316 Eh
Sum of electronic and thermal Free Energies -1844.456971 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2297 4.7346 2.8431 5.5274

Quadrupole moment

XX YY ZZ XY XZ YZ
-254.6898 -174.1781 -203.7047 -42.9775 -59.3442 -4.6928

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