GENERAL INFO

Title: 000182309
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114988
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 14 Cl 2 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: -2230.85037625 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6577 0.8942 4.1093 5.5736

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.4796 -157.9398 -154.9644 -2.8480 -17.1858 -1.0104

JOB |

Energies

Energy Value Units
SCF Done: -2230.85036680 Eh
Zero-point correction 0.254101 Eh
Thermal correction to Energy 0.277749 Eh
Thermal correction to Enthalpy 0.278693 Eh
Thermal correction to Gibbs Free Energy 0.197445 Eh
Sum of electronic and zero-point Energies -2230.596266 Eh
Sum of electronic and thermal Energies -2230.572618 Eh
Sum of electronic and thermal Enthalpies -2230.571673 Eh
Sum of electronic and thermal Free Energies -2230.652922 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4019 2.1862 3.8357 5.5736

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.0960 -158.3871 -153.2256 -8.4197 -15.5813 0.3832

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