GENERAL INFO

Title: 000042051
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27070
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 14 Cl 1 N 3 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: -2677.03342642 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3504 5.6457 2.5381 7.0385

Quadrupole moment

XX YY ZZ XY XZ YZ
-270.8089 -243.8001 -217.6137 11.8155 -29.4484 -17.7986

JOB |

Energies

Energy Value Units
SCF Done: -2677.03339221 Eh
Zero-point correction 0.304232 Eh
Thermal correction to Energy 0.334560 Eh
Thermal correction to Enthalpy 0.335504 Eh
Thermal correction to Gibbs Free Energy 0.235395 Eh
Sum of electronic and zero-point Energies -2676.729160 Eh
Sum of electronic and thermal Energies -2676.698833 Eh
Sum of electronic and thermal Enthalpies -2676.697888 Eh
Sum of electronic and thermal Free Energies -2676.797997 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6398 -5.1776 3.0810 7.0390

Quadrupole moment

XX YY ZZ XY XZ YZ
-264.3342 -241.0351 -222.6663 19.2619 29.7970 17.2782

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