GENERAL INFO

Title: 000133003
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68586
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 Cl 1 N 4 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: -1803.38360202 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5996 -0.9125 -6.8700 8.9098

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.1785 -149.3674 -143.2285 -3.3828 7.5418 -8.3754

JOB |

Energies

Energy Value Units
SCF Done: -1803.38356060 Eh
Zero-point correction 0.238057 Eh
Thermal correction to Energy 0.260357 Eh
Thermal correction to Enthalpy 0.261301 Eh
Thermal correction to Gibbs Free Energy 0.184047 Eh
Sum of electronic and zero-point Energies -1803.145504 Eh
Sum of electronic and thermal Energies -1803.123204 Eh
Sum of electronic and thermal Enthalpies -1803.122260 Eh
Sum of electronic and thermal Free Energies -1803.199513 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9726 2.4393 6.9791 8.9098

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.6374 -151.2179 -141.9703 3.2957 -9.5210 -4.7080

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