GENERAL INFO

Title: 000007324
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4519
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 5 Cl 1 N 2 O 4 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: -1498.95752348 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8448 -3.4438 3.1555 5.0220

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9227 -95.2031 -96.0747 -7.3801 -12.6426 2.1041

JOB |

Energies

Energy Value Units
SCF Done: -1498.95751346 Eh
Zero-point correction 0.112222 Eh
Thermal correction to Energy 0.126409 Eh
Thermal correction to Enthalpy 0.127353 Eh
Thermal correction to Gibbs Free Energy 0.069515 Eh
Sum of electronic and zero-point Energies -1498.845291 Eh
Sum of electronic and thermal Energies -1498.831105 Eh
Sum of electronic and thermal Enthalpies -1498.830160 Eh
Sum of electronic and thermal Free Energies -1498.887999 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5348 -3.6242 3.1195 5.0221

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6175 -97.5666 -96.8290 -8.6177 -12.9487 0.9059

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