GENERAL INFO

Title: 000068251
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40580
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 3 Cl 1 N 2 O 4 S 1
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: -1497.84403257 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1888 4.3691 1.1804 4.5297

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6369 -92.7208 -92.6777 -2.1857 0.3458 0.9622

JOB |

Energies

Energy Value Units
SCF Done: -1497.84403026 Eh
Zero-point correction 0.092368 Eh
Thermal correction to Energy 0.105215 Eh
Thermal correction to Enthalpy 0.106159 Eh
Thermal correction to Gibbs Free Energy 0.050359 Eh
Sum of electronic and zero-point Energies -1497.751662 Eh
Sum of electronic and thermal Energies -1497.738815 Eh
Sum of electronic and thermal Enthalpies -1497.737871 Eh
Sum of electronic and thermal Free Energies -1497.793671 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1535 -4.4756 -0.6807 4.5297

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0311 -93.9515 -93.0291 1.8914 -2.6433 1.4578

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