GENERAL INFO

Title: 000212060
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124170
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H11ClN2OS
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: -1467.69325364 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9377 0.9784 -2.5245 3.9951

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4333 -99.2883 -108.2194 -0.3425 2.5364 5.9182

JOB |

Energies

Energy Value Units
SCF Done: -1467.69322732 Eh
Zero-point correction 0.201465 Eh
Thermal correction to Energy 0.216873 Eh
Thermal correction to Enthalpy 0.217817 Eh
Thermal correction to Gibbs Free Energy 0.156491 Eh
Sum of electronic and zero-point Energies -1467.491762 Eh
Sum of electronic and thermal Energies -1467.476354 Eh
Sum of electronic and thermal Enthalpies -1467.475410 Eh
Sum of electronic and thermal Free Energies -1467.536736 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1037 0.0517 2.5154 3.9954

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9408 -101.0399 -108.6270 -6.7699 -4.3858 4.3707

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