GENERAL INFO

Title: 000291144
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182117
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14ClN5O3S
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: -1783.80056307 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2501 -0.9442 0.3683 3.4045

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6204 -130.3660 -152.2183 4.2508 11.7966 7.9817

JOB |

Energies

Energy Value Units
SCF Done: -1783.80053349 Eh
Zero-point correction 0.258097 Eh
Thermal correction to Energy 0.278389 Eh
Thermal correction to Enthalpy 0.279333 Eh
Thermal correction to Gibbs Free Energy 0.207000 Eh
Sum of electronic and zero-point Energies -1783.542436 Eh
Sum of electronic and thermal Energies -1783.522144 Eh
Sum of electronic and thermal Enthalpies -1783.521200 Eh
Sum of electronic and thermal Free Energies -1783.593534 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9659 -1.6203 -0.4183 3.4054

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7655 -138.7585 -136.8956 7.2236 17.4060 -9.7844

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