GENERAL INFO

Title: 000190722
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114161
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 10 Cl 1 N 3 O 1 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: -1635.92210975 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5995 -6.8928 -0.0006 8.2865

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1307 -122.7962 -136.3573 -4.0096 0.0213 0.0191

JOB |

Energies

Energy Value Units
SCF Done: -1635.92211389 Eh
Zero-point correction 0.211843 Eh
Thermal correction to Energy 0.228321 Eh
Thermal correction to Enthalpy 0.229265 Eh
Thermal correction to Gibbs Free Energy 0.165850 Eh
Sum of electronic and zero-point Energies -1635.710271 Eh
Sum of electronic and thermal Energies -1635.693793 Eh
Sum of electronic and thermal Enthalpies -1635.692849 Eh
Sum of electronic and thermal Free Energies -1635.756264 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3386 7.0604 -0.0042 8.2869

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2328 -120.6366 -136.3570 -6.1927 -0.0219 -0.0244

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