GENERAL INFO

Title: 000107924
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84773
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: -1844.85590147 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0877 -8.3927 -8.8408 12.1903

Quadrupole moment

XX YY ZZ XY XZ YZ
-229.1854 -204.4331 -205.5554 -5.9384 43.5243 -9.5256

JOB |

Energies

Energy Value Units
SCF Done: -1844.85588303 Eh
Zero-point correction 0.436138 Eh
Thermal correction to Energy 0.467648 Eh
Thermal correction to Enthalpy 0.468592 Eh
Thermal correction to Gibbs Free Energy 0.371150 Eh
Sum of electronic and zero-point Energies -1844.419745 Eh
Sum of electronic and thermal Energies -1844.388235 Eh
Sum of electronic and thermal Enthalpies -1844.387291 Eh
Sum of electronic and thermal Free Energies -1844.484733 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9329 11.0457 5.0718 12.1903

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.5403 -203.2415 -203.6418 -4.5235 -42.5397 -3.1915

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