GENERAL INFO

Title: 000111827
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88329
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 14 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: -2200.53055342 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8441 -1.5354 4.7326 7.6752

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.9815 -194.2839 -205.0059 -3.0063 1.0742 20.9300

JOB |

Energies

Energy Value Units
SCF Done: -2200.53053783 Eh
Zero-point correction 0.305123 Eh
Thermal correction to Energy 0.333277 Eh
Thermal correction to Enthalpy 0.334222 Eh
Thermal correction to Gibbs Free Energy 0.244718 Eh
Sum of electronic and zero-point Energies -2200.225415 Eh
Sum of electronic and thermal Energies -2200.197260 Eh
Sum of electronic and thermal Enthalpies -2200.196316 Eh
Sum of electronic and thermal Free Energies -2200.285820 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9246 -0.1361 -4.8772 7.6750

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.9673 -189.6647 -206.3836 9.8740 -4.7061 20.7856

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