GENERAL INFO

Title: 000016274
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10906
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 Cl 1 N 3 O 4 S 2
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: -2148.39533948 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8749 -8.3517 1.1829 9.2825

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.0450 -159.0579 -153.1620 7.3506 21.3140 0.7967

JOB |

Energies

Energy Value Units
SCF Done: -2148.39534621 Eh
Zero-point correction 0.268990 Eh
Thermal correction to Energy 0.292571 Eh
Thermal correction to Enthalpy 0.293515 Eh
Thermal correction to Gibbs Free Energy 0.215591 Eh
Sum of electronic and zero-point Energies -2148.126356 Eh
Sum of electronic and thermal Energies -2148.102776 Eh
Sum of electronic and thermal Enthalpies -2148.101831 Eh
Sum of electronic and thermal Free Energies -2148.179756 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5486 8.4761 1.3157 9.2827

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.7377 -157.0977 -154.2068 10.7571 -20.7469 -1.6822

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