GENERAL INFO

Title: 000154619
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94618
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 7 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: -1615.47460497 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0257 2.1830 0.0173 2.9781

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.6916 -124.5515 -119.9146 8.2780 0.3377 -0.1462

JOB |

Energies

Energy Value Units
SCF Done: -1615.47459497 Eh
Zero-point correction 0.162892 Eh
Thermal correction to Energy 0.178786 Eh
Thermal correction to Enthalpy 0.179730 Eh
Thermal correction to Gibbs Free Energy 0.116245 Eh
Sum of electronic and zero-point Energies -1615.311703 Eh
Sum of electronic and thermal Energies -1615.295809 Eh
Sum of electronic and thermal Enthalpies -1615.294865 Eh
Sum of electronic and thermal Free Energies -1615.358350 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7993 -2.3739 0.0064 2.9787

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.0648 -125.7252 -119.9077 -9.0789 -0.1211 -0.0527

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