GENERAL INFO

Title: 000286834
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185291
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H8ClNO6S
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: -1710.46272545 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9726 0.9406 1.3846 2.5871

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8694 -117.6026 -130.1982 23.3688 7.7194 4.0774

JOB |

Energies

Energy Value Units
SCF Done: -1710.46265935 Eh
Zero-point correction 0.164803 Eh
Thermal correction to Energy 0.183159 Eh
Thermal correction to Enthalpy 0.184103 Eh
Thermal correction to Gibbs Free Energy 0.113152 Eh
Sum of electronic and zero-point Energies -1710.297856 Eh
Sum of electronic and thermal Energies -1710.279501 Eh
Sum of electronic and thermal Enthalpies -1710.278556 Eh
Sum of electronic and thermal Free Energies -1710.349508 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8431 0.6069 -1.7110 2.5871

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4654 -122.7196 -129.2828 -20.4762 13.2130 -4.6067

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