GENERAL INFO

Title: 000289427
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183418
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H7ClN2O3S
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: -1425.06894915 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3808 -1.3384 -0.1279 8.4880

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6455 -91.1893 -95.2966 -15.5965 -6.2462 3.9330

JOB |

Energies

Energy Value Units
SCF Done: -1425.06891710 Eh
Zero-point correction 0.131296 Eh
Thermal correction to Energy 0.145512 Eh
Thermal correction to Enthalpy 0.146456 Eh
Thermal correction to Gibbs Free Energy 0.090021 Eh
Sum of electronic and zero-point Energies -1424.937621 Eh
Sum of electronic and thermal Energies -1424.923405 Eh
Sum of electronic and thermal Enthalpies -1424.922461 Eh
Sum of electronic and thermal Free Energies -1424.978896 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2945 1.6788 0.6563 8.4881

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8184 -91.7893 -96.5746 14.6653 3.8724 2.1538

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