GENERAL INFO

Title: 000047491
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31361
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 12 Cl 1 N 5 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: -1895.63614140 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9810 2.1186 3.5503 4.2492

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.0125 -132.8557 -150.8317 -30.1152 -15.1835 0.4266

JOB |

Energies

Energy Value Units
SCF Done: -1895.63618055 Eh
Zero-point correction 0.239515 Eh
Thermal correction to Energy 0.262023 Eh
Thermal correction to Enthalpy 0.262967 Eh
Thermal correction to Gibbs Free Energy 0.184382 Eh
Sum of electronic and zero-point Energies -1895.396666 Eh
Sum of electronic and thermal Energies -1895.374158 Eh
Sum of electronic and thermal Enthalpies -1895.373214 Eh
Sum of electronic and thermal Free Energies -1895.451799 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9419 3.3303 2.4649 4.2490

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.7849 -134.0309 -149.3101 -32.8988 -1.4525 -5.9794

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