GENERAL INFO

Title: 000093927
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87299
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 15 Cl 1 N 2 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: -1961.95330319 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8103 0.6190 -0.5654 1.1659

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.0306 -154.7833 -166.4348 0.0223 5.9641 5.4871

JOB |

Energies

Energy Value Units
SCF Done: -1961.95328286 Eh
Zero-point correction 0.298313 Eh
Thermal correction to Energy 0.322167 Eh
Thermal correction to Enthalpy 0.323111 Eh
Thermal correction to Gibbs Free Energy 0.242210 Eh
Sum of electronic and zero-point Energies -1961.654969 Eh
Sum of electronic and thermal Energies -1961.631116 Eh
Sum of electronic and thermal Enthalpies -1961.630172 Eh
Sum of electronic and thermal Free Energies -1961.711073 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7713 -0.5847 0.6508 1.1663

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.6421 -153.0789 -167.7556 -0.5109 -5.8650 3.8690

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