GENERAL INFO

Title: 000187935
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118214
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 Cl 1 N 3 O 1 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: -1561.01024697 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2307 -1.7063 -0.2920 6.4667

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1624 -131.2446 -120.1458 -9.0651 -5.0818 5.4695

JOB |

Energies

Energy Value Units
SCF Done: -1561.01023096 Eh
Zero-point correction 0.225744 Eh
Thermal correction to Energy 0.241427 Eh
Thermal correction to Enthalpy 0.242371 Eh
Thermal correction to Gibbs Free Energy 0.181498 Eh
Sum of electronic and zero-point Energies -1560.784487 Eh
Sum of electronic and thermal Energies -1560.768804 Eh
Sum of electronic and thermal Enthalpies -1560.767860 Eh
Sum of electronic and thermal Free Energies -1560.828732 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3380 1.2826 -0.0128 6.4665

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6725 -129.3372 -119.5619 -9.4552 5.6584 -6.2977

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