GENERAL INFO

Title: 000127724
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66471
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 10 Cl 1 N 1 O 4 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: -1789.88078930 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2730 2.0833 5.8559 6.6180

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0817 -152.2124 -144.5596 11.4558 -6.6966 -4.0224

JOB |

Energies

Energy Value Units
SCF Done: -1789.88081742 Eh
Zero-point correction 0.215308 Eh
Thermal correction to Energy 0.235514 Eh
Thermal correction to Enthalpy 0.236459 Eh
Thermal correction to Gibbs Free Energy 0.164226 Eh
Sum of electronic and zero-point Energies -1789.665510 Eh
Sum of electronic and thermal Energies -1789.645303 Eh
Sum of electronic and thermal Enthalpies -1789.644359 Eh
Sum of electronic and thermal Free Energies -1789.716592 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1762 -2.1407 -5.8724 6.6184

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0021 -148.9604 -143.5595 -16.6905 4.3330 -5.3139

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