GENERAL INFO

Title: 000259509
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160173
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14ClNS
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: -1453.76490481 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0482 1.6803 -0.7092 3.5522

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4508 -114.3585 -115.7213 4.9634 1.9382 -5.7242

JOB |

Energies

Energy Value Units
SCF Done: -1453.76497214 Eh
Zero-point correction 0.241605 Eh
Thermal correction to Energy 0.257788 Eh
Thermal correction to Enthalpy 0.258733 Eh
Thermal correction to Gibbs Free Energy 0.193953 Eh
Sum of electronic and zero-point Energies -1453.523367 Eh
Sum of electronic and thermal Energies -1453.507184 Eh
Sum of electronic and thermal Enthalpies -1453.506240 Eh
Sum of electronic and thermal Free Energies -1453.571019 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0961 1.5651 0.7638 3.5523

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7583 -112.6152 -116.6115 -4.7012 3.5781 4.6983

Report data Creative Commons License
This HTML file Creative Commons License