GENERAL INFO

Title: 000002648
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110377
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 19 N 4 O 8 S 2
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2464.39504019 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6751 11.5250 -5.3773 13.2381

Quadrupole moment

XX YY ZZ XY XZ YZ
-258.8573 -324.2833 -233.5689 -18.6596 34.1486 13.5346

JOB |

Energies

Energy Value Units
SCF Done: -2464.39507189 Eh
Zero-point correction 0.387925 Eh
Thermal correction to Energy 0.421114 Eh
Thermal correction to Enthalpy 0.422059 Eh
Thermal correction to Gibbs Free Energy 0.321178 Eh
Sum of electronic and zero-point Energies -2464.007147 Eh
Sum of electronic and thermal Energies -2463.973958 Eh
Sum of electronic and thermal Enthalpies -2463.973013 Eh
Sum of electronic and thermal Free Energies -2464.073894 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9389 6.4316 7.2816 11.9388

Quadrupole moment

XX YY ZZ XY XZ YZ
-280.2339 -285.9236 -243.7383 30.8367 43.3820 -0.5023

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