GENERAL INFO

Title: 000066780
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39182
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 Cl 1 N 2 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: -1616.71516787 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5518 -1.7555 4.3747 5.3602

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1720 -109.9886 -117.3496 -16.8268 -7.0329 -0.4141

JOB |

Energies

Energy Value Units
SCF Done: -1616.71514556 Eh
Zero-point correction 0.195105 Eh
Thermal correction to Energy 0.213546 Eh
Thermal correction to Enthalpy 0.214490 Eh
Thermal correction to Gibbs Free Energy 0.145321 Eh
Sum of electronic and zero-point Energies -1616.520041 Eh
Sum of electronic and thermal Energies -1616.501600 Eh
Sum of electronic and thermal Enthalpies -1616.500656 Eh
Sum of electronic and thermal Free Energies -1616.569825 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3914 -2.0628 4.3312 5.3603

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7198 -120.5934 -118.6454 -18.5135 -6.3378 -3.4518

Report data Creative Commons License
This HTML file Creative Commons License