GENERAL INFO

Title: 000109529
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85298
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 13 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2436.10234376 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1840 3.6852 0.3254 4.2961

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.6246 -165.1734 -170.6916 6.8986 13.2446 -1.5096

JOB |

Energies

Energy Value Units
SCF Done: -2436.10226950 Eh
Zero-point correction 0.261972 Eh
Thermal correction to Energy 0.288403 Eh
Thermal correction to Enthalpy 0.289347 Eh
Thermal correction to Gibbs Free Energy 0.202034 Eh
Sum of electronic and zero-point Energies -2435.840297 Eh
Sum of electronic and thermal Energies -2435.813866 Eh
Sum of electronic and thermal Enthalpies -2435.812922 Eh
Sum of electronic and thermal Free Energies -2435.900236 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3334 3.5501 -0.6406 4.2963

Quadrupole moment

XX YY ZZ XY XZ YZ
-204.6782 -164.1226 -171.0925 -4.6937 14.0709 0.1637

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