GENERAL INFO

Title: 000003040
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2271
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 16 Cl 2 N 3 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: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2590.39200554 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7053 3.3799 -0.3812 7.5186

Quadrupole moment

XX YY ZZ XY XZ YZ
-267.6076 -225.7829 -215.5047 13.1114 -2.8181 6.1723

JOB |

Energies

Energy Value Units
SCF Done: -2590.39201623 Eh
Zero-point correction 0.320096 Eh
Thermal correction to Energy 0.348479 Eh
Thermal correction to Enthalpy 0.349423 Eh
Thermal correction to Gibbs Free Energy 0.259244 Eh
Sum of electronic and zero-point Energies -2590.071920 Eh
Sum of electronic and thermal Energies -2590.043538 Eh
Sum of electronic and thermal Enthalpies -2590.042593 Eh
Sum of electronic and thermal Free Energies -2590.132772 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8327 -3.3903 0.2379 7.6313

Quadrupole moment

XX YY ZZ XY XZ YZ
-268.3060 -221.7551 -219.1917 -13.5278 -0.0842 6.2643

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