GENERAL INFO

Title: 000236440
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136397
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H5Cl2NO3S2
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: -2379.54612670 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9901 0.3194 1.7834 2.0646

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8798 -136.1478 -135.3084 -5.6034 4.6771 -6.0151

JOB |

Energies

Energy Value Units
SCF Done: -2379.54607924 Eh
Zero-point correction 0.130485 Eh
Thermal correction to Energy 0.147982 Eh
Thermal correction to Enthalpy 0.148926 Eh
Thermal correction to Gibbs Free Energy 0.080301 Eh
Sum of electronic and zero-point Energies -2379.415595 Eh
Sum of electronic and thermal Energies -2379.398097 Eh
Sum of electronic and thermal Enthalpies -2379.397153 Eh
Sum of electronic and thermal Free Energies -2379.465779 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1400 0.1729 -1.7124 2.0644

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5510 -134.1429 -137.3206 8.7582 1.9052 6.1119

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