GENERAL INFO

Title: 000287079
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185110
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9ClN2O5S
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: -1690.78166904 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9442 -1.8143 -0.6803 4.3945

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9301 -115.9936 -130.7750 2.9476 -7.8724 3.4621

JOB |

Energies

Energy Value Units
SCF Done: -1690.78161918 Eh
Zero-point correction 0.178899 Eh
Thermal correction to Energy 0.197430 Eh
Thermal correction to Enthalpy 0.198374 Eh
Thermal correction to Gibbs Free Energy 0.129622 Eh
Sum of electronic and zero-point Energies -1690.602720 Eh
Sum of electronic and thermal Energies -1690.584189 Eh
Sum of electronic and thermal Enthalpies -1690.583245 Eh
Sum of electronic and thermal Free Energies -1690.651997 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0476 1.4928 -0.8361 4.3944

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.1899 -117.4008 -127.8434 1.8256 8.0011 -4.6382

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