GENERAL INFO

Title: 000263414
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162475
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9ClFN3O4S
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: -1770.03325243 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2872 2.2607 -0.4822 5.7704

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.7033 -129.2269 -126.6017 3.1294 -2.4017 0.4741

JOB |

Energies

Energy Value Units
SCF Done: -1770.03324796 Eh
Zero-point correction 0.183864 Eh
Thermal correction to Energy 0.203244 Eh
Thermal correction to Enthalpy 0.204188 Eh
Thermal correction to Gibbs Free Energy 0.132174 Eh
Sum of electronic and zero-point Energies -1769.849384 Eh
Sum of electronic and thermal Energies -1769.830004 Eh
Sum of electronic and thermal Enthalpies -1769.829060 Eh
Sum of electronic and thermal Free Energies -1769.901074 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1678 2.5185 -0.4994 5.7704

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.2881 -128.9820 -126.5793 5.3292 -2.4980 0.4232

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