GENERAL INFO

Title: 000005225
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2923
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 20 N 2 O 7 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: -1768.25839399 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.2915 -0.2293 -5.7913 11.8112

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.8238 -191.6904 -173.8149 -4.2742 -18.0381 0.4256

JOB |

Energies

Energy Value Units
SCF Done: -1768.25833765 Eh
Zero-point correction 0.363547 Eh
Thermal correction to Energy 0.392631 Eh
Thermal correction to Enthalpy 0.393576 Eh
Thermal correction to Gibbs Free Energy 0.302473 Eh
Sum of electronic and zero-point Energies -1767.894791 Eh
Sum of electronic and thermal Energies -1767.865706 Eh
Sum of electronic and thermal Enthalpies -1767.864762 Eh
Sum of electronic and thermal Free Energies -1767.955865 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.5742 -3.1112 4.2443 11.8113

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.2121 -190.9622 -169.3632 0.0948 16.5289 -1.3596

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