GENERAL INFO

Title: 000072694
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45772
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 20 N 4 O 7 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: -2465.67902333 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.3514 1.7475 2.5057 14.6729

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.1391 -224.0628 -239.3920 -50.3531 21.3029 5.3144

JOB |

Energies

Energy Value Units
SCF Done: -2465.67900812 Eh
Zero-point correction 0.401100 Eh
Thermal correction to Energy 0.437451 Eh
Thermal correction to Enthalpy 0.438395 Eh
Thermal correction to Gibbs Free Energy 0.326984 Eh
Sum of electronic and zero-point Energies -2465.277908 Eh
Sum of electronic and thermal Energies -2465.241557 Eh
Sum of electronic and thermal Enthalpies -2465.240613 Eh
Sum of electronic and thermal Free Energies -2465.352024 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.3621 1.7027 2.4732 14.6726

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.5735 -225.0219 -240.2423 -47.9566 22.5478 4.7256

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