GENERAL INFO

Title: 000147492
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78108
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: -1844.90429707 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4713 -4.6481 -1.5321 5.1105

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.1476 -181.4289 -183.8920 -16.0737 18.5135 1.1687

JOB |

Energies

Energy Value Units
SCF Done: -1844.90431967 Eh
Zero-point correction 0.435818 Eh
Thermal correction to Energy 0.467750 Eh
Thermal correction to Enthalpy 0.468694 Eh
Thermal correction to Gibbs Free Energy 0.370865 Eh
Sum of electronic and zero-point Energies -1844.468502 Eh
Sum of electronic and thermal Energies -1844.436570 Eh
Sum of electronic and thermal Enthalpies -1844.435626 Eh
Sum of electronic and thermal Free Energies -1844.533455 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4226 -4.7461 1.2502 5.1100

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.2578 -182.5385 -187.7179 12.8609 21.6863 -1.9277

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