GENERAL INFO

Title: 000212006
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124241
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: -1467.69444301 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3035 0.2166 2.9059 2.9298

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.2553 -98.3412 -105.5484 -9.8253 -4.8926 1.6284

JOB |

Energies

Energy Value Units
SCF Done: -1467.69437967 Eh
Zero-point correction 0.201372 Eh
Thermal correction to Energy 0.216857 Eh
Thermal correction to Enthalpy 0.217801 Eh
Thermal correction to Gibbs Free Energy 0.155471 Eh
Sum of electronic and zero-point Energies -1467.493008 Eh
Sum of electronic and thermal Energies -1467.477522 Eh
Sum of electronic and thermal Enthalpies -1467.476578 Eh
Sum of electronic and thermal Free Energies -1467.538909 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2573 0.0194 -2.9186 2.9300

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.6966 -97.0517 -105.7029 6.4427 -6.3855 -2.3736

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