GENERAL INFO

Title: 000016921
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12080
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 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: -1600.78184492 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2428 2.4185 3.7255 4.6123

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2684 -120.8441 -120.8106 -16.3881 5.6708 -4.5378

JOB |

Energies

Energy Value Units
SCF Done: -1600.78184238 Eh
Zero-point correction 0.207762 Eh
Thermal correction to Energy 0.226295 Eh
Thermal correction to Enthalpy 0.227240 Eh
Thermal correction to Gibbs Free Energy 0.160769 Eh
Sum of electronic and zero-point Energies -1600.574080 Eh
Sum of electronic and thermal Energies -1600.555547 Eh
Sum of electronic and thermal Enthalpies -1600.554603 Eh
Sum of electronic and thermal Free Energies -1600.621073 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1188 -1.6636 -4.3002 4.6124

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4879 -126.5270 -123.4397 -6.6614 -4.1679 -2.8782

Report data Creative Commons License
This HTML file Creative Commons License