GENERAL INFO

Title: 000134342
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74501
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 16 Cl 1 N 3 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: -1564.33438506 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2842 -0.7881 -0.8592 4.4400

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7091 -123.0924 -124.0383 -7.6318 -2.4792 -1.3686

JOB |

Energies

Energy Value Units
SCF Done: -1564.33433169 Eh
Zero-point correction 0.275707 Eh
Thermal correction to Energy 0.293565 Eh
Thermal correction to Enthalpy 0.294509 Eh
Thermal correction to Gibbs Free Energy 0.227710 Eh
Sum of electronic and zero-point Energies -1564.058625 Eh
Sum of electronic and thermal Energies -1564.040767 Eh
Sum of electronic and thermal Enthalpies -1564.039823 Eh
Sum of electronic and thermal Free Energies -1564.106622 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3216 0.6863 0.7534 4.4401

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9227 -122.7239 -123.5999 7.9769 1.2472 -1.4147

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