GENERAL INFO

Title: 000178965
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104269
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 17 Cl 2 N 3 O 3 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: -2250.29130499 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9624 -1.0518 2.1252 2.5591

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.4049 -162.5082 -151.4444 5.3805 0.0660 10.3457

JOB |

Energies

Energy Value Units
SCF Done: -2250.29125369 Eh
Zero-point correction 0.293998 Eh
Thermal correction to Energy 0.319036 Eh
Thermal correction to Enthalpy 0.319980 Eh
Thermal correction to Gibbs Free Energy 0.237604 Eh
Sum of electronic and zero-point Energies -2249.997256 Eh
Sum of electronic and thermal Energies -2249.972218 Eh
Sum of electronic and thermal Enthalpies -2249.971273 Eh
Sum of electronic and thermal Free Energies -2250.053650 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9649 -0.5879 2.2965 2.5594

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.7524 -156.6272 -157.1388 5.0458 -2.3202 12.1305

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