GENERAL INFO

Title: 000232035
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139493
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: -1729.69555138 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0367 -0.2188 -5.9740 6.0672

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4259 -162.1880 -123.4535 -0.7475 9.1652 5.6343

JOB |

Energies

Energy Value Units
SCF Done: -1729.69554561 Eh
Zero-point correction 0.191505 Eh
Thermal correction to Energy 0.210267 Eh
Thermal correction to Enthalpy 0.211211 Eh
Thermal correction to Gibbs Free Energy 0.140440 Eh
Sum of electronic and zero-point Energies -1729.504040 Eh
Sum of electronic and thermal Energies -1729.485278 Eh
Sum of electronic and thermal Enthalpies -1729.484334 Eh
Sum of electronic and thermal Free Energies -1729.555105 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0151 0.1887 5.9788 6.0673

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7860 -159.6826 -122.7789 9.8368 11.2310 -1.9326

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