GENERAL INFO

Title: 000070403
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47099
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 17 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: -1697.49987301 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3880 -3.6937 1.6492 5.9681

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8872 -150.2156 -130.7420 -6.5032 -2.4348 -1.1970

JOB |

Energies

Energy Value Units
SCF Done: -1697.49962970 Eh
Zero-point correction 0.285621 Eh
Thermal correction to Energy 0.305142 Eh
Thermal correction to Enthalpy 0.306086 Eh
Thermal correction to Gibbs Free Energy 0.236066 Eh
Sum of electronic and zero-point Energies -1697.214008 Eh
Sum of electronic and thermal Energies -1697.194488 Eh
Sum of electronic and thermal Enthalpies -1697.193544 Eh
Sum of electronic and thermal Free Energies -1697.263564 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2921 -3.3054 2.5040 5.9681

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4659 -150.1833 -132.2236 -4.1480 -0.4413 4.7624

Report data Creative Commons License
This HTML file Creative Commons License