GENERAL INFO

Title: 000265674
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166454
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H13ClN2O2S
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: -1696.06097159 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2192 0.4943 1.8024 2.2315

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5481 -128.1832 -143.9729 1.7263 -12.8598 -10.4257

JOB |

Energies

Energy Value Units
SCF Done: -1696.06094745 Eh
Zero-point correction 0.246904 Eh
Thermal correction to Energy 0.266445 Eh
Thermal correction to Enthalpy 0.267389 Eh
Thermal correction to Gibbs Free Energy 0.197544 Eh
Sum of electronic and zero-point Energies -1695.814043 Eh
Sum of electronic and thermal Energies -1695.794503 Eh
Sum of electronic and thermal Enthalpies -1695.793558 Eh
Sum of electronic and thermal Free Energies -1695.863403 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1420 0.5383 1.8401 2.2316

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0269 -126.8785 -145.5338 1.0661 -13.9420 -6.1252

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