GENERAL INFO

Title: 000117895
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90456
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 16 N 2 O 8 S 1
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: -1917.16979077 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.2208 -2.8495 2.0905 13.6850

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.8719 -194.7544 -197.6804 -43.2060 -9.0252 1.0041

JOB |

Energies

Energy Value Units
SCF Done: -1917.16980077 Eh
Zero-point correction 0.338013 Eh
Thermal correction to Energy 0.365550 Eh
Thermal correction to Enthalpy 0.366494 Eh
Thermal correction to Gibbs Free Energy 0.280654 Eh
Sum of electronic and zero-point Energies -1916.831788 Eh
Sum of electronic and thermal Energies -1916.804251 Eh
Sum of electronic and thermal Enthalpies -1916.803307 Eh
Sum of electronic and thermal Free Energies -1916.889146 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.2564 3.0586 -1.4825 13.6852

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.2299 -194.5112 -198.2374 39.8686 13.3406 0.3265

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