GENERAL INFO

Title: 000184705
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112395
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 13 Cl 1 N 2 O 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: -1695.05421672 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3448 3.9943 1.1297 4.3634

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4753 -128.8580 -138.7196 3.5916 14.0132 -6.2694

JOB |

Energies

Energy Value Units
SCF Done: -1695.05422484 Eh
Zero-point correction 0.237121 Eh
Thermal correction to Energy 0.257569 Eh
Thermal correction to Enthalpy 0.258513 Eh
Thermal correction to Gibbs Free Energy 0.186304 Eh
Sum of electronic and zero-point Energies -1694.817104 Eh
Sum of electronic and thermal Energies -1694.796656 Eh
Sum of electronic and thermal Enthalpies -1694.795712 Eh
Sum of electronic and thermal Free Energies -1694.867921 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4506 4.1144 0.0607 4.3631

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3760 -132.8444 -133.6660 -8.1286 12.6143 7.7779

Report data Creative Commons License
This HTML file Creative Commons License