GENERAL INFO

Title: 000109843
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84962
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 10 Cl 1 N 3 O 3 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: -1633.78932141 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2089 -2.4220 4.7355 6.2119

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3548 -111.8404 -120.4483 4.0430 -1.1548 -0.2471

JOB |

Energies

Energy Value Units
SCF Done: -1633.78933821 Eh
Zero-point correction 0.191724 Eh
Thermal correction to Energy 0.210291 Eh
Thermal correction to Enthalpy 0.211235 Eh
Thermal correction to Gibbs Free Energy 0.144195 Eh
Sum of electronic and zero-point Energies -1633.597614 Eh
Sum of electronic and thermal Energies -1633.579047 Eh
Sum of electronic and thermal Enthalpies -1633.578103 Eh
Sum of electronic and thermal Free Energies -1633.645144 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1191 3.1001 3.4663 6.2123

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9754 -111.8464 -119.6315 3.8680 0.0921 -2.5885

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