GENERAL INFO

Title: 000065904
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39806
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 15 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: -2513.44777509 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3194 0.0768 -1.7422 5.5979

Quadrupole moment

XX YY ZZ XY XZ YZ
-227.6983 -186.8716 -186.3405 -18.9442 -39.5840 -6.2198

JOB |

Energies

Energy Value Units
SCF Done: -2513.44775682 Eh
Zero-point correction 0.298501 Eh
Thermal correction to Energy 0.325960 Eh
Thermal correction to Enthalpy 0.326905 Eh
Thermal correction to Gibbs Free Energy 0.236487 Eh
Sum of electronic and zero-point Energies -2513.149256 Eh
Sum of electronic and thermal Energies -2513.121796 Eh
Sum of electronic and thermal Enthalpies -2513.120852 Eh
Sum of electronic and thermal Free Energies -2513.211270 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2900 1.7444 0.5567 5.5980

Quadrupole moment

XX YY ZZ XY XZ YZ
-224.7325 -189.0971 -184.0051 42.1999 -10.4433 4.5551

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