GENERAL INFO

Title: 000189318
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117038
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 13 Cl 1 N 4 O 6 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: -2067.96327289 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2830 2.2296 -4.6429 7.3782

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.5539 -155.7800 -177.1276 19.6626 8.6290 1.5124

JOB |

Energies

Energy Value Units
SCF Done: -2067.96327474 Eh
Zero-point correction 0.265315 Eh
Thermal correction to Energy 0.291797 Eh
Thermal correction to Enthalpy 0.292741 Eh
Thermal correction to Gibbs Free Energy 0.204674 Eh
Sum of electronic and zero-point Energies -2067.697960 Eh
Sum of electronic and thermal Energies -2067.671478 Eh
Sum of electronic and thermal Enthalpies -2067.670534 Eh
Sum of electronic and thermal Free Energies -2067.758601 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5329 0.1318 -4.8801 7.3788

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.3154 -156.7035 -174.0552 23.9055 -0.5507 8.3792

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