GENERAL INFO

Title: 000282749
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177687
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H7Cl2NO3S
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: -1906.55575200 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0139 2.7216 0.3728 8.4716

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7744 -113.2322 -114.1303 -8.2935 1.6612 -0.3130

JOB |

Energies

Energy Value Units
SCF Done: -1906.55574220 Eh
Zero-point correction 0.140257 Eh
Thermal correction to Energy 0.155432 Eh
Thermal correction to Enthalpy 0.156376 Eh
Thermal correction to Gibbs Free Energy 0.095620 Eh
Sum of electronic and zero-point Energies -1906.415485 Eh
Sum of electronic and thermal Energies -1906.400310 Eh
Sum of electronic and thermal Enthalpies -1906.399366 Eh
Sum of electronic and thermal Free Energies -1906.460122 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1936 2.1486 0.1502 8.4720

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2448 -115.2194 -113.9548 8.0163 0.7262 0.3941

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