GENERAL INFO

Title: 000026599
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16921
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 14 N 2 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: -1689.42742305 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1066 -0.7428 6.0973 6.8833

Quadrupole moment

XX YY ZZ XY XZ YZ
-247.7169 -161.0736 -170.0771 -40.9987 25.9669 11.0015

JOB |

Energies

Energy Value Units
SCF Done: -1689.42744816 Eh
Zero-point correction 0.295845 Eh
Thermal correction to Energy 0.319770 Eh
Thermal correction to Enthalpy 0.320714 Eh
Thermal correction to Gibbs Free Energy 0.238595 Eh
Sum of electronic and zero-point Energies -1689.131603 Eh
Sum of electronic and thermal Energies -1689.107678 Eh
Sum of electronic and thermal Enthalpies -1689.106734 Eh
Sum of electronic and thermal Free Energies -1689.188853 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9502 1.3523 6.0702 6.8833

Quadrupole moment

XX YY ZZ XY XZ YZ
-249.5277 -163.5863 -166.0416 -43.8413 -18.5976 -10.3455

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