GENERAL INFO

Title: 000022111
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13938
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 18 N 4 O 8 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: -2615.69158083 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7651 -11.1879 0.3727 11.5305

Quadrupole moment

XX YY ZZ XY XZ YZ
-264.5107 -247.0959 -253.5525 11.7847 -31.0095 -0.5076

JOB |

Energies

Energy Value Units
SCF Done: -2615.69158259 Eh
Zero-point correction 0.395672 Eh
Thermal correction to Energy 0.432081 Eh
Thermal correction to Enthalpy 0.433025 Eh
Thermal correction to Gibbs Free Energy 0.322034 Eh
Sum of electronic and zero-point Energies -2615.295910 Eh
Sum of electronic and thermal Energies -2615.259502 Eh
Sum of electronic and thermal Enthalpies -2615.258558 Eh
Sum of electronic and thermal Free Energies -2615.369549 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7845 11.1893 0.0051 11.5305

Quadrupole moment

XX YY ZZ XY XZ YZ
-261.8657 -241.4101 -256.1643 13.2474 31.0701 -0.2741

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