GENERAL INFO

Title: 000080780
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50415
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 Cl 1 N 1 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: -1521.16881126 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9411 6.5557 -0.8919 6.8950

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4251 -111.3709 -99.9072 -7.5211 1.4511 0.8801

JOB |

Energies

Energy Value Units
SCF Done: -1521.16877111 Eh
Zero-point correction 0.132034 Eh
Thermal correction to Energy 0.146435 Eh
Thermal correction to Enthalpy 0.147380 Eh
Thermal correction to Gibbs Free Energy 0.087283 Eh
Sum of electronic and zero-point Energies -1521.036737 Eh
Sum of electronic and thermal Energies -1521.022336 Eh
Sum of electronic and thermal Enthalpies -1521.021392 Eh
Sum of electronic and thermal Free Energies -1521.081488 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7121 -6.6789 0.0051 6.8948

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3171 -110.9798 -99.8976 -9.3988 -0.2280 -0.0833

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