GENERAL INFO

Title: 000241673
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147012
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H9ClN2S
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: -1391.31134901 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9601 1.3724 -0.1502 5.1486

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6927 -88.7560 -105.5634 6.1357 -0.6213 -0.4531

JOB |

Energies

Energy Value Units
SCF Done: -1391.31136640 Eh
Zero-point correction 0.172662 Eh
Thermal correction to Energy 0.186393 Eh
Thermal correction to Enthalpy 0.187337 Eh
Thermal correction to Gibbs Free Energy 0.129839 Eh
Sum of electronic and zero-point Energies -1391.138704 Eh
Sum of electronic and thermal Energies -1391.124973 Eh
Sum of electronic and thermal Enthalpies -1391.124029 Eh
Sum of electronic and thermal Free Energies -1391.181528 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0024 1.2190 0.0035 5.1487

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3175 -88.3290 -105.5498 -4.8848 0.0274 -0.4093

Report data Creative Commons License
This HTML file Creative Commons License