GENERAL INFO

Title: 000217321
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133802
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H14ClN3O4S
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: -1977.74788504 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4174 2.8420 1.2058 3.3970

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.2875 -181.9424 -157.9888 -17.5896 -0.5121 -6.3285

JOB |

Energies

Energy Value Units
SCF Done: -1977.74784798 Eh
Zero-point correction 0.281899 Eh
Thermal correction to Energy 0.306318 Eh
Thermal correction to Enthalpy 0.307262 Eh
Thermal correction to Gibbs Free Energy 0.223961 Eh
Sum of electronic and zero-point Energies -1977.465949 Eh
Sum of electronic and thermal Energies -1977.441530 Eh
Sum of electronic and thermal Enthalpies -1977.440586 Eh
Sum of electronic and thermal Free Energies -1977.523887 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2704 -2.7898 -1.4627 3.3965

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.7891 -183.0710 -159.5572 17.0206 0.2864 -8.3681

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