GENERAL INFO

Title: 000118980
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89331
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 6 Cl 1 N 2 O 3 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1576.44522789 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4665 -6.3987 0.0323 9.8332

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8816 -77.9992 -113.2877 -10.6690 -1.1151 0.2638

JOB |

Energies

Energy Value Units
SCF Done: -1576.44530271 Eh
Zero-point correction 0.144785 Eh
Thermal correction to Energy 0.160298 Eh
Thermal correction to Enthalpy 0.161243 Eh
Thermal correction to Gibbs Free Energy 0.101272 Eh
Sum of electronic and zero-point Energies -1576.300518 Eh
Sum of electronic and thermal Energies -1576.285004 Eh
Sum of electronic and thermal Enthalpies -1576.284060 Eh
Sum of electronic and thermal Free Energies -1576.344030 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.6267 3.0610 0.4002 12.0296

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1671 -70.6234 -113.3765 2.1790 -0.4404 -0.0692

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