GENERAL INFO

Title: 000005434
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2846
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 Cl 2 N 2 O 6 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: -2421.55759534 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0676 -5.3601 -3.8075 10.4074

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.6459 -163.6945 -165.2269 3.6552 -23.0606 -3.7580

JOB |

Energies

Energy Value Units
SCF Done: -2421.55762655 Eh
Zero-point correction 0.313180 Eh
Thermal correction to Energy 0.341442 Eh
Thermal correction to Enthalpy 0.342386 Eh
Thermal correction to Gibbs Free Energy 0.249234 Eh
Sum of electronic and zero-point Energies -2421.244446 Eh
Sum of electronic and thermal Energies -2421.216185 Eh
Sum of electronic and thermal Enthalpies -2421.215240 Eh
Sum of electronic and thermal Free Energies -2421.308393 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6191 4.2515 5.6725 10.4068

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.8387 -162.0472 -169.8552 -9.0610 25.2475 -1.1130

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