GENERAL INFO

Title: 000065368
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38682
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 16 N 2 O 6 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: -2278.75857565 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0006 -1.1930 0.0009 1.1930

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.3664 -186.6001 -232.0198 0.0187 22.8280 -0.0201

JOB |

Energies

Energy Value Units
SCF Done: -2278.75856413 Eh
Zero-point correction 0.343229 Eh
Thermal correction to Energy 0.373986 Eh
Thermal correction to Enthalpy 0.374931 Eh
Thermal correction to Gibbs Free Energy 0.274723 Eh
Sum of electronic and zero-point Energies -2278.415335 Eh
Sum of electronic and thermal Energies -2278.384578 Eh
Sum of electronic and thermal Enthalpies -2278.383634 Eh
Sum of electronic and thermal Free Energies -2278.483841 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 -1.1925 0.0003 1.1925

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.6274 -186.8707 -228.7572 0.0041 26.9200 -0.0039

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