GENERAL INFO

Title: 000260047
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159826
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H15Cl2N3OS
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: -2213.00747205 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8655 7.5279 -0.2958 7.7613

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.0925 -157.4194 -155.1554 -6.1729 -5.9417 -7.4701

JOB |

Energies

Energy Value Units
SCF Done: -2213.00746615 Eh
Zero-point correction 0.285101 Eh
Thermal correction to Energy 0.308070 Eh
Thermal correction to Enthalpy 0.309015 Eh
Thermal correction to Gibbs Free Energy 0.228090 Eh
Sum of electronic and zero-point Energies -2212.722365 Eh
Sum of electronic and thermal Energies -2212.699396 Eh
Sum of electronic and thermal Enthalpies -2212.698451 Eh
Sum of electronic and thermal Free Energies -2212.779376 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8209 7.0369 1.6597 7.7608

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.4101 -155.6223 -153.0809 0.6634 -6.2404 5.4105

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