GENERAL INFO

Title: 000103861
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83444
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12 Cl 1 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1937.57720966 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9408 0.0503 5.1027 9.4391

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.5967 -142.3708 -147.7677 12.1697 11.0307 -0.4718

JOB |

Energies

Energy Value Units
SCF Done: -1937.57720784 Eh
Zero-point correction 0.248577 Eh
Thermal correction to Energy 0.271306 Eh
Thermal correction to Enthalpy 0.272250 Eh
Thermal correction to Gibbs Free Energy 0.193369 Eh
Sum of electronic and zero-point Energies -1937.328631 Eh
Sum of electronic and thermal Energies -1937.305902 Eh
Sum of electronic and thermal Enthalpies -1937.304958 Eh
Sum of electronic and thermal Free Energies -1937.383838 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9791 0.8447 4.9740 9.4404

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.7721 -143.9836 -146.9409 12.3607 -15.5770 1.2056

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