GENERAL INFO

Title: 000103270
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83850
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 18 N 4 O 9 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: -2614.68055018 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6036 -0.7179 0.1869 2.7073

Quadrupole moment

XX YY ZZ XY XZ YZ
-353.3538 -238.9995 -243.1525 -16.9667 -18.7679 7.1462

JOB |

Energies

Energy Value Units
SCF Done: -2614.68053102 Eh
Zero-point correction 0.385666 Eh
Thermal correction to Energy 0.423207 Eh
Thermal correction to Enthalpy 0.424151 Eh
Thermal correction to Gibbs Free Energy 0.308827 Eh
Sum of electronic and zero-point Energies -2614.294865 Eh
Sum of electronic and thermal Energies -2614.257324 Eh
Sum of electronic and thermal Enthalpies -2614.256380 Eh
Sum of electronic and thermal Free Energies -2614.371705 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6040 -0.7096 -0.2136 2.7073

Quadrupole moment

XX YY ZZ XY XZ YZ
-350.3703 -238.1595 -244.0020 17.3374 -18.3539 -6.8108

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