GENERAL INFO

Title: 000126802
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76721
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 14 Cl 1 N 1 O 4 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: -1526.06456445 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0819 1.4544 4.3095 5.0021

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3858 -104.6415 -102.0485 14.4148 -10.7590 -4.5655

JOB |

Energies

Energy Value Units
SCF Done: -1526.06446714 Eh
Zero-point correction 0.222078 Eh
Thermal correction to Energy 0.239950 Eh
Thermal correction to Enthalpy 0.240895 Eh
Thermal correction to Gibbs Free Energy 0.172982 Eh
Sum of electronic and zero-point Energies -1525.842389 Eh
Sum of electronic and thermal Energies -1525.824517 Eh
Sum of electronic and thermal Enthalpies -1525.823573 Eh
Sum of electronic and thermal Free Energies -1525.891485 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6120 0.5056 -4.2366 5.0027

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3118 -95.5273 -107.4312 -14.6748 7.8356 -3.4861

Report data Creative Commons License
This HTML file Creative Commons License