GENERAL INFO

Title: 000212888
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125214
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H17N5O8S2
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: -2593.55938478 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1512 -2.5692 -3.8089 5.0731

Quadrupole moment

XX YY ZZ XY XZ YZ
-286.1518 -238.6181 -247.3664 -43.4128 32.9960 2.4838

JOB |

Energies

Energy Value Units
SCF Done: -2593.55937595 Eh
Zero-point correction 0.378693 Eh
Thermal correction to Energy 0.414005 Eh
Thermal correction to Enthalpy 0.414949 Eh
Thermal correction to Gibbs Free Energy 0.305998 Eh
Sum of electronic and zero-point Energies -2593.180683 Eh
Sum of electronic and thermal Energies -2593.145371 Eh
Sum of electronic and thermal Enthalpies -2593.144427 Eh
Sum of electronic and thermal Free Energies -2593.253378 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3645 3.7362 -2.4859 5.0724

Quadrupole moment

XX YY ZZ XY XZ YZ
-288.1106 -239.8396 -244.4220 -29.1571 -45.5202 0.8392

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