GENERAL INFO

Title: 000092433
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60024
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 13 Cl 1 N 6 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: -2102.15020765 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8126 6.4808 3.0173 7.1948

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.3488 -162.5084 -168.9603 -6.2478 -29.5437 -3.5785

JOB |

Energies

Energy Value Units
SCF Done: -2102.15018951 Eh
Zero-point correction 0.272590 Eh
Thermal correction to Energy 0.298831 Eh
Thermal correction to Enthalpy 0.299775 Eh
Thermal correction to Gibbs Free Energy 0.212360 Eh
Sum of electronic and zero-point Energies -2101.877599 Eh
Sum of electronic and thermal Energies -2101.851359 Eh
Sum of electronic and thermal Enthalpies -2101.850415 Eh
Sum of electronic and thermal Free Energies -2101.937829 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8255 -0.5972 7.1222 7.1947

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.6570 -165.0869 -165.0792 22.3671 19.4431 -3.6858

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