GENERAL INFO

Title: 000190739
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114141
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 12 Cl 1 N 3 O 2 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: -1750.32061337 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1019 2.1879 -0.4317 3.8204

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.4918 -132.6236 -147.3349 8.0346 -0.6956 -1.9484

JOB |

Energies

Energy Value Units
SCF Done: -1750.32055077 Eh
Zero-point correction 0.243969 Eh
Thermal correction to Energy 0.264160 Eh
Thermal correction to Enthalpy 0.265104 Eh
Thermal correction to Gibbs Free Energy 0.190742 Eh
Sum of electronic and zero-point Energies -1750.076582 Eh
Sum of electronic and thermal Energies -1750.056391 Eh
Sum of electronic and thermal Enthalpies -1750.055446 Eh
Sum of electronic and thermal Free Energies -1750.129809 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1011 -2.2301 0.0018 3.8198

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.8386 -132.6412 -147.6154 7.6631 0.0894 0.0713

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