GENERAL INFO

Title: 000021737
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14413
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 20 N 6 O 6 S 2
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: -2500.29995132 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2869 2.6850 0.7126 5.9723

Quadrupole moment

XX YY ZZ XY XZ YZ
-219.5021 -220.2810 -214.6682 -18.3412 15.8748 -28.6143

JOB |

Energies

Energy Value Units
SCF Done: -2500.29995648 Eh
Zero-point correction 0.415944 Eh
Thermal correction to Energy 0.450708 Eh
Thermal correction to Enthalpy 0.451652 Eh
Thermal correction to Gibbs Free Energy 0.342953 Eh
Sum of electronic and zero-point Energies -2499.884013 Eh
Sum of electronic and thermal Energies -2499.849249 Eh
Sum of electronic and thermal Enthalpies -2499.848305 Eh
Sum of electronic and thermal Free Energies -2499.957003 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4724 -0.4304 2.3501 5.9712

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.8384 -212.0231 -240.0858 -26.3432 -7.2742 14.9220

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