GENERAL INFO

Title: 000067203
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87312
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 16 N 2 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: -2239.80400717 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9559 -0.2714 -5.9663 6.6639

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.5177 -185.6325 -189.2781 13.2838 -19.0169 -32.5557

JOB |

Energies

Energy Value Units
SCF Done: -2239.80396198 Eh
Zero-point correction 0.331975 Eh
Thermal correction to Energy 0.360873 Eh
Thermal correction to Enthalpy 0.361817 Eh
Thermal correction to Gibbs Free Energy 0.271841 Eh
Sum of electronic and zero-point Energies -2239.471987 Eh
Sum of electronic and thermal Energies -2239.443089 Eh
Sum of electronic and thermal Enthalpies -2239.442145 Eh
Sum of electronic and thermal Free Energies -2239.532121 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4756 0.6754 6.6127 6.6641

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.0397 -206.4920 -211.4642 12.9937 20.3723 -4.1040

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