GENERAL INFO

Title: 000259520
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160175
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H14ClNS
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: -1567.97051380 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8899 -1.9573 -0.6749 2.8033

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.8211 -116.0270 -133.2721 0.7945 3.1160 -0.4323

JOB |

Energies

Energy Value Units
SCF Done: -1567.97056085 Eh
Zero-point correction 0.260394 Eh
Thermal correction to Energy 0.277924 Eh
Thermal correction to Enthalpy 0.278868 Eh
Thermal correction to Gibbs Free Energy 0.212518 Eh
Sum of electronic and zero-point Energies -1567.710167 Eh
Sum of electronic and thermal Energies -1567.692637 Eh
Sum of electronic and thermal Enthalpies -1567.691693 Eh
Sum of electronic and thermal Free Energies -1567.758043 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8076 2.0942 -0.4519 2.8031

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.9907 -116.5169 -132.8518 1.3238 -3.3083 2.3277

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