GENERAL INFO

Title: 000191844
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114842
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 15 Cl 1 N 2 O 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: -1697.23637170 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6760 -7.5160 1.4600 7.8378

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1195 -136.5955 -149.4851 5.9325 -4.5809 11.7551

JOB |

Energies

Energy Value Units
SCF Done: -1697.23637318 Eh
Zero-point correction 0.272042 Eh
Thermal correction to Energy 0.291816 Eh
Thermal correction to Enthalpy 0.292760 Eh
Thermal correction to Gibbs Free Energy 0.222882 Eh
Sum of electronic and zero-point Energies -1696.964332 Eh
Sum of electronic and thermal Energies -1696.944557 Eh
Sum of electronic and thermal Enthalpies -1696.943613 Eh
Sum of electronic and thermal Free Energies -1697.013492 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3926 6.3705 -1.2473 7.8380

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.8340 -129.5411 -148.5027 -8.2336 9.2558 8.4275

Report data Creative Commons License
This HTML file Creative Commons License