GENERAL INFO

Title: 000075476
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49034
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 3 Cl 1 N 2 O 2 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: -1385.71095185 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9580 -0.2484 -0.0031 2.9684

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6511 -84.2809 -88.0494 -6.9564 -0.0117 -0.0015

JOB |

Energies

Energy Value Units
SCF Done: -1385.71093907 Eh
Zero-point correction 0.091703 Eh
Thermal correction to Energy 0.102210 Eh
Thermal correction to Enthalpy 0.103155 Eh
Thermal correction to Gibbs Free Energy 0.054151 Eh
Sum of electronic and zero-point Energies -1385.619236 Eh
Sum of electronic and thermal Energies -1385.608729 Eh
Sum of electronic and thermal Enthalpies -1385.607785 Eh
Sum of electronic and thermal Free Energies -1385.656788 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9448 0.3749 0.0031 2.9686

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1531 -84.8110 -88.0494 7.7059 0.0128 -0.0015

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