GENERAL INFO

Title: 000284350
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180032
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H11Cl2NO4S
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: -2212.30045137 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0766 4.6515 -4.7086 6.7057

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4681 -165.5977 -150.5667 -8.3785 0.0357 4.2824

JOB |

Energies

Energy Value Units
SCF Done: -2212.30041137 Eh
Zero-point correction 0.222668 Eh
Thermal correction to Energy 0.243799 Eh
Thermal correction to Enthalpy 0.244744 Eh
Thermal correction to Gibbs Free Energy 0.169160 Eh
Sum of electronic and zero-point Energies -2212.077743 Eh
Sum of electronic and thermal Energies -2212.056612 Eh
Sum of electronic and thermal Enthalpies -2212.055668 Eh
Sum of electronic and thermal Free Energies -2212.131252 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5701 -3.9138 -5.2132 6.7053

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.6714 -160.3426 -151.5936 -12.8387 -2.5045 -4.7519

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