GENERAL INFO

Title: 000190721
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114162
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: -1635.92251202 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4144 -5.1685 0.0045 6.1945

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4710 -129.2982 -136.3776 -17.0010 -0.0089 0.0187

JOB |

Energies

Energy Value Units
SCF Done: -1635.92250776 Eh
Zero-point correction 0.211978 Eh
Thermal correction to Energy 0.228424 Eh
Thermal correction to Enthalpy 0.229369 Eh
Thermal correction to Gibbs Free Energy 0.166199 Eh
Sum of electronic and zero-point Energies -1635.710530 Eh
Sum of electronic and thermal Energies -1635.694083 Eh
Sum of electronic and thermal Enthalpies -1635.693139 Eh
Sum of electronic and thermal Free Energies -1635.756309 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8976 5.4747 0.0029 6.1942

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8671 -125.9335 -136.3789 -18.9633 0.0079 -0.0149

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