GENERAL INFO

Title: 000002191
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/376
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 Cl 1 N 1 O 5 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: -1596.20283276 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4977 -2.7557 2.2667 4.9965

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5546 -108.4512 -109.5674 4.1655 -11.9334 -0.1330

JOB |

Energies

Energy Value Units
SCF Done: -1596.20288164 Eh
Zero-point correction 0.133252 Eh
Thermal correction to Energy 0.149217 Eh
Thermal correction to Enthalpy 0.150161 Eh
Thermal correction to Gibbs Free Energy 0.089263 Eh
Sum of electronic and zero-point Energies -1596.069629 Eh
Sum of electronic and thermal Energies -1596.053665 Eh
Sum of electronic and thermal Enthalpies -1596.052720 Eh
Sum of electronic and thermal Free Energies -1596.113619 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8351 -2.0748 -2.4391 4.9962

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8154 -108.4103 -108.2346 -3.7860 -12.0836 1.5362

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