GENERAL INFO

Title: 000232034
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139568
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H9ClN2O4S
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: -1729.69781522 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2912 1.7345 4.6418 4.9638

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.1930 -137.6278 -131.3156 -22.3485 6.6042 -8.3518

JOB |

Energies

Energy Value Units
SCF Done: -1729.69767488 Eh
Zero-point correction 0.191798 Eh
Thermal correction to Energy 0.210493 Eh
Thermal correction to Enthalpy 0.211437 Eh
Thermal correction to Gibbs Free Energy 0.141167 Eh
Sum of electronic and zero-point Energies -1729.505877 Eh
Sum of electronic and thermal Energies -1729.487182 Eh
Sum of electronic and thermal Enthalpies -1729.486238 Eh
Sum of electronic and thermal Free Energies -1729.556508 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0869 1.9337 4.5713 4.9642

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.0014 -134.6468 -129.7666 -20.5491 6.7945 -10.5600

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