GENERAL INFO

Title: 000299780
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187809
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9ClN2O3S
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: -1578.72419883 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6830 1.4855 0.9512 2.4380

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5466 -117.3605 -115.7682 -2.8533 -5.8909 1.8393

JOB |

Energies

Energy Value Units
SCF Done: -1578.72409689 Eh
Zero-point correction 0.178710 Eh
Thermal correction to Energy 0.195106 Eh
Thermal correction to Enthalpy 0.196050 Eh
Thermal correction to Gibbs Free Energy 0.133817 Eh
Sum of electronic and zero-point Energies -1578.545387 Eh
Sum of electronic and thermal Energies -1578.528991 Eh
Sum of electronic and thermal Enthalpies -1578.528047 Eh
Sum of electronic and thermal Free Energies -1578.590280 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1049 0.9451 -0.7907 2.4390

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5913 -116.1203 -112.9945 1.8480 -4.7495 -3.9005

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