GENERAL INFO

Title: 000182311
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114986
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 10 Cl 2 N 2 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: -2190.36733220 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5942 -0.2970 -3.8208 5.2540

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.7214 -150.7687 -146.6374 0.2001 17.8331 3.1399

JOB |

Energies

Energy Value Units
SCF Done: -2190.36729070 Eh
Zero-point correction 0.203397 Eh
Thermal correction to Energy 0.224986 Eh
Thermal correction to Enthalpy 0.225931 Eh
Thermal correction to Gibbs Free Energy 0.149049 Eh
Sum of electronic and zero-point Energies -2190.163894 Eh
Sum of electronic and thermal Energies -2190.142304 Eh
Sum of electronic and thermal Enthalpies -2190.141360 Eh
Sum of electronic and thermal Free Energies -2190.218241 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5305 1.2753 3.6762 5.2541

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.1717 -151.8522 -145.2092 7.4778 17.0818 -0.1388

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