GENERAL INFO

Title: 000108883
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85693
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 13 N 1 O 6 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: -1748.37598102 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-19.6988 -0.3399 0.5742 19.7101

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.1423 -199.9985 -175.8743 -8.5302 2.5648 3.6038

JOB |

Energies

Energy Value Units
SCF Done: -1748.37594989 Eh
Zero-point correction 0.296443 Eh
Thermal correction to Energy 0.321631 Eh
Thermal correction to Enthalpy 0.322575 Eh
Thermal correction to Gibbs Free Energy 0.239323 Eh
Sum of electronic and zero-point Energies -1748.079507 Eh
Sum of electronic and thermal Energies -1748.054319 Eh
Sum of electronic and thermal Enthalpies -1748.053375 Eh
Sum of electronic and thermal Free Energies -1748.136627 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-19.6379 -1.5258 0.7191 19.7102

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.2588 -197.9303 -178.9758 -9.4262 -1.5257 -8.7189

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