GENERAL INFO

Title: 000106430
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84485
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 Cl 1 N 1 O 4 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: -1600.82454042 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3638 -4.1912 -0.4287 9.3651

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.4111 -106.7534 -120.5577 13.4114 0.4438 0.6293

JOB |

Energies

Energy Value Units
SCF Done: -1600.82449389 Eh
Zero-point correction 0.208794 Eh
Thermal correction to Energy 0.227106 Eh
Thermal correction to Enthalpy 0.228050 Eh
Thermal correction to Gibbs Free Energy 0.161452 Eh
Sum of electronic and zero-point Energies -1600.615700 Eh
Sum of electronic and thermal Energies -1600.597388 Eh
Sum of electronic and thermal Enthalpies -1600.596443 Eh
Sum of electronic and thermal Free Energies -1600.663042 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2404 4.4467 0.1519 9.3649

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2585 -105.9408 -120.4877 14.3751 1.2822 1.3009

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