GENERAL INFO

Title: 000294387
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190065
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H15ClN2O4S
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: -1961.69204441 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8352 -1.7019 1.2942 6.2146

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.4328 -148.2867 -174.0384 18.0751 13.0255 -4.4752

JOB |

Energies

Energy Value Units
SCF Done: -1961.69207211 Eh
Zero-point correction 0.292037 Eh
Thermal correction to Energy 0.317183 Eh
Thermal correction to Enthalpy 0.318127 Eh
Thermal correction to Gibbs Free Energy 0.234372 Eh
Sum of electronic and zero-point Energies -1961.400035 Eh
Sum of electronic and thermal Energies -1961.374889 Eh
Sum of electronic and thermal Enthalpies -1961.373945 Eh
Sum of electronic and thermal Free Energies -1961.457700 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7544 -1.9530 1.3012 6.2145

Quadrupole moment

XX YY ZZ XY XZ YZ
-225.0537 -146.8762 -174.1833 14.6841 13.5026 -3.7697

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