GENERAL INFO

Title: 000262039
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168966
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H20N6O6S2
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: -2500.30634421 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8604 6.7474 -0.8291 7.0481

Quadrupole moment

XX YY ZZ XY XZ YZ
-228.8845 -238.0741 -207.4178 4.3049 -13.6609 -13.0841

JOB |

Energies

Energy Value Units
SCF Done: -2500.30615473 Eh
Zero-point correction 0.416053 Eh
Thermal correction to Energy 0.450219 Eh
Thermal correction to Enthalpy 0.451163 Eh
Thermal correction to Gibbs Free Energy 0.345281 Eh
Sum of electronic and zero-point Energies -2499.890102 Eh
Sum of electronic and thermal Energies -2499.855936 Eh
Sum of electronic and thermal Enthalpies -2499.854992 Eh
Sum of electronic and thermal Free Energies -2499.960874 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1595 2.8906 -3.8359 7.0492

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.9901 -236.0436 -236.4446 -10.1977 7.5885 1.3219

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