GENERAL INFO

Title: 000003440
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1948
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 11 Cl 1 N 2 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: -1806.12023799 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9557 1.0361 -1.7077 6.2818

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.7668 -129.5702 -136.2616 -0.6572 20.0780 -1.8841

JOB |

Energies

Energy Value Units
SCF Done: -1806.12023551 Eh
Zero-point correction 0.218951 Eh
Thermal correction to Energy 0.239845 Eh
Thermal correction to Enthalpy 0.240789 Eh
Thermal correction to Gibbs Free Energy 0.166754 Eh
Sum of electronic and zero-point Energies -1805.901285 Eh
Sum of electronic and thermal Energies -1805.880390 Eh
Sum of electronic and thermal Enthalpies -1805.879446 Eh
Sum of electronic and thermal Free Energies -1805.953481 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8792 -1.4665 1.6564 6.2817

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.5990 -129.7327 -137.4015 3.4477 -19.1890 0.0348

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