GENERAL INFO

Title: 000148541
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80144
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 3 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: -1460.80959127 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4875 -1.1506 -0.0006 4.6326

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8695 -88.6086 -93.4222 -11.8377 -0.0033 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1460.80959298 Eh
Zero-point correction 0.094377 Eh
Thermal correction to Energy 0.106330 Eh
Thermal correction to Enthalpy 0.107274 Eh
Thermal correction to Gibbs Free Energy 0.053971 Eh
Sum of electronic and zero-point Energies -1460.715216 Eh
Sum of electronic and thermal Energies -1460.703263 Eh
Sum of electronic and thermal Enthalpies -1460.702319 Eh
Sum of electronic and thermal Free Energies -1460.755622 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4840 -1.1638 0.0006 4.6326

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3081 -88.5037 -93.4222 12.2868 -0.0040 0.0000

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