GENERAL INFO

Title: 000182310
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114987
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 16 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: -2270.09453144 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1670 2.2718 2.6464 5.4340

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.1070 -161.5296 -169.7043 -8.0233 -10.0953 1.0037

JOB |

Energies

Energy Value Units
SCF Done: -2270.09455287 Eh
Zero-point correction 0.282894 Eh
Thermal correction to Energy 0.307745 Eh
Thermal correction to Enthalpy 0.308689 Eh
Thermal correction to Gibbs Free Energy 0.223577 Eh
Sum of electronic and zero-point Energies -2269.811659 Eh
Sum of electronic and thermal Energies -2269.786808 Eh
Sum of electronic and thermal Enthalpies -2269.785864 Eh
Sum of electronic and thermal Free Energies -2269.870976 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1063 1.6653 -3.1451 5.4339

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.6969 -169.0648 -162.4188 -6.8268 11.2616 2.0639

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