GENERAL INFO

Title: 000224790
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130690
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H10ClNO2S
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: -1525.58776081 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9946 2.2656 0.7634 3.8319

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4429 -111.3871 -112.2372 7.8665 3.6402 -0.5785

JOB |

Energies

Energy Value Units
SCF Done: -1525.58772584 Eh
Zero-point correction 0.192378 Eh
Thermal correction to Energy 0.208494 Eh
Thermal correction to Enthalpy 0.209439 Eh
Thermal correction to Gibbs Free Energy 0.146004 Eh
Sum of electronic and zero-point Energies -1525.395348 Eh
Sum of electronic and thermal Energies -1525.379231 Eh
Sum of electronic and thermal Enthalpies -1525.378287 Eh
Sum of electronic and thermal Free Energies -1525.441722 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6472 0.9819 0.6444 3.8316

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2352 -118.1198 -111.8673 9.2329 2.4172 -1.1403

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