GENERAL INFO

Title: 000107462
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85024
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 5 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1576.11744919 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3231 -1.4154 -0.4581 3.6409

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.9077 -104.4137 -117.3841 -22.3061 0.0603 -0.2463

JOB |

Energies

Energy Value Units
SCF Done: -1576.11736085 Eh
Zero-point correction 0.132224 Eh
Thermal correction to Energy 0.147572 Eh
Thermal correction to Enthalpy 0.148516 Eh
Thermal correction to Gibbs Free Energy 0.088303 Eh
Sum of electronic and zero-point Energies -1575.985137 Eh
Sum of electronic and thermal Energies -1575.969789 Eh
Sum of electronic and thermal Enthalpies -1575.968844 Eh
Sum of electronic and thermal Free Energies -1576.029058 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4973 0.9942 -0.1945 3.6411

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.4896 -98.9470 -117.3278 -16.3727 -3.2832 1.1664

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