GENERAL INFO

Title: 000094121
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62687
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 14 Cl 1 N 1 O 9 S 4
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: -3285.35274489 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9024 -7.1450 3.4868 9.3404

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.7762 -219.2885 -207.0373 -8.3711 2.1339 -9.8244

JOB |

Energies

Energy Value Units
SCF Done: -3285.35272942 Eh
Zero-point correction 0.261092 Eh
Thermal correction to Energy 0.294617 Eh
Thermal correction to Enthalpy 0.295561 Eh
Thermal correction to Gibbs Free Energy 0.192497 Eh
Sum of electronic and zero-point Energies -3285.091637 Eh
Sum of electronic and thermal Energies -3285.058112 Eh
Sum of electronic and thermal Enthalpies -3285.057168 Eh
Sum of electronic and thermal Free Energies -3285.160233 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4947 -7.4441 -3.4094 9.3402

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.2728 -217.3525 -207.5393 8.6899 5.6948 11.7981

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