GENERAL INFO

Title: 000208938
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123158
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 15 Cl 1 N 2 S 1
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: -1585.19053572 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2744 2.1056 -0.2998 4.7743

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7052 -125.2294 -127.8803 -6.8217 -3.4259 4.8892

JOB |

Energies

Energy Value Units
SCF Done: -1585.19055993 Eh
Zero-point correction 0.270054 Eh
Thermal correction to Energy 0.288490 Eh
Thermal correction to Enthalpy 0.289434 Eh
Thermal correction to Gibbs Free Energy 0.221650 Eh
Sum of electronic and zero-point Energies -1584.920506 Eh
Sum of electronic and thermal Energies -1584.902070 Eh
Sum of electronic and thermal Enthalpies -1584.901126 Eh
Sum of electronic and thermal Free Energies -1584.968910 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7369 0.3274 -0.4889 4.7733

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8715 -120.3362 -127.7807 -3.8295 -1.7356 5.8468

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