GENERAL INFO

Title: 000132933
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68634
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 18 N 2 O 5 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: -1616.73990653 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5752 -2.4343 -5.3754 6.8994

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.4484 -163.7279 -171.2085 11.3839 16.3442 -15.7155

JOB |

Energies

Energy Value Units
SCF Done: -1616.73993572 Eh
Zero-point correction 0.333186 Eh
Thermal correction to Energy 0.358994 Eh
Thermal correction to Enthalpy 0.359938 Eh
Thermal correction to Gibbs Free Energy 0.272723 Eh
Sum of electronic and zero-point Energies -1616.406750 Eh
Sum of electronic and thermal Energies -1616.380942 Eh
Sum of electronic and thermal Enthalpies -1616.379998 Eh
Sum of electronic and thermal Free Energies -1616.467213 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5226 2.8038 5.2278 6.8993

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9912 -157.3723 -174.5988 -13.9868 -17.1496 -12.4515

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