GENERAL INFO

Title: 000286200
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178725
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14ClNO6S
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: -1942.50317551 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0077 -3.2606 -1.5372 3.6048

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.2149 -159.5917 -146.7694 -3.4055 -0.6808 7.6380

JOB |

Energies

Energy Value Units
SCF Done: -1942.50316615 Eh
Zero-point correction 0.265969 Eh
Thermal correction to Energy 0.290595 Eh
Thermal correction to Enthalpy 0.291539 Eh
Thermal correction to Gibbs Free Energy 0.207741 Eh
Sum of electronic and zero-point Energies -1942.237197 Eh
Sum of electronic and thermal Energies -1942.212572 Eh
Sum of electronic and thermal Enthalpies -1942.211627 Eh
Sum of electronic and thermal Free Energies -1942.295425 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0388 -2.6805 2.4098 3.6047

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.0861 -162.8471 -144.2213 1.7903 -1.1492 -2.5306

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