GENERAL INFO

Title: 000002190
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/372
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 5 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: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1595.71936432 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.2428 -3.2150 -0.0013 10.7355

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.4449 -122.7767 -119.4086 7.7857 0.0035 -0.0009

JOB |

Energies

Energy Value Units
SCF Done: -1595.71943788 Eh
Zero-point correction 0.123046 Eh
Thermal correction to Energy 0.137364 Eh
Thermal correction to Enthalpy 0.138309 Eh
Thermal correction to Gibbs Free Energy 0.081716 Eh
Sum of electronic and zero-point Energies -1595.596392 Eh
Sum of electronic and thermal Energies -1595.582073 Eh
Sum of electronic and thermal Enthalpies -1595.581129 Eh
Sum of electronic and thermal Free Energies -1595.637722 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.5559 -2.0389 -0.0007 10.7510

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.8699 -121.4133 -119.4099 4.0480 0.0022 -0.0002

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