GENERAL INFO

Title: 000077451
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48116
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 14 Cl 1 N 5 O 4 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: -2087.00221134 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2459 -2.8710 5.5750 6.3934

Quadrupole moment

XX YY ZZ XY XZ YZ
-278.1338 -155.3616 -171.3531 -20.0056 -23.0375 -10.4548

JOB |

Energies

Energy Value Units
SCF Done: -2087.00216067 Eh
Zero-point correction 0.291037 Eh
Thermal correction to Energy 0.317366 Eh
Thermal correction to Enthalpy 0.318311 Eh
Thermal correction to Gibbs Free Energy 0.231703 Eh
Sum of electronic and zero-point Energies -2086.711123 Eh
Sum of electronic and thermal Energies -2086.684794 Eh
Sum of electronic and thermal Enthalpies -2086.683850 Eh
Sum of electronic and thermal Free Energies -2086.770457 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5011 5.2629 3.3053 6.3934

Quadrupole moment

XX YY ZZ XY XZ YZ
-279.8800 -148.3653 -175.2004 1.5715 27.5490 -3.2491

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