GENERAL INFO

Title: 000111966
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88281
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 Cl 1 N 2 O 5 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: -1731.07745569 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9172 -1.6887 -4.8902 5.2542

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2362 -145.5388 -128.2840 23.3238 -9.2311 -6.9158

JOB |

Energies

Energy Value Units
SCF Done: -1731.07747219 Eh
Zero-point correction 0.227454 Eh
Thermal correction to Energy 0.248567 Eh
Thermal correction to Enthalpy 0.249512 Eh
Thermal correction to Gibbs Free Energy 0.173345 Eh
Sum of electronic and zero-point Energies -1730.850019 Eh
Sum of electronic and thermal Energies -1730.828905 Eh
Sum of electronic and thermal Enthalpies -1730.827961 Eh
Sum of electronic and thermal Free Energies -1730.904127 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6903 -1.9530 -4.8286 5.2541

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.8983 -145.3937 -129.3137 23.6461 -9.6341 -5.2569

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