GENERAL INFO

Title: 000178131
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104800
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 Cl 1 N 3 O 4 S 3
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: -2584.39914965 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3186 4.8837 6.5341 11.6509

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.2078 -183.3610 -170.7048 -3.5394 -10.9368 -1.4485

JOB |

Energies

Energy Value Units
SCF Done: -2584.39917054 Eh
Zero-point correction 0.274115 Eh
Thermal correction to Energy 0.300642 Eh
Thermal correction to Enthalpy 0.301586 Eh
Thermal correction to Gibbs Free Energy 0.214954 Eh
Sum of electronic and zero-point Energies -2584.125055 Eh
Sum of electronic and thermal Energies -2584.098529 Eh
Sum of electronic and thermal Enthalpies -2584.097584 Eh
Sum of electronic and thermal Free Energies -2584.184216 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8971 -5.7667 6.3340 11.6508

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.7318 -184.1441 -171.2492 -2.6389 9.5377 1.1904

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