GENERAL INFO

Title: 000077790
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53604
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 7 Cl 1 N 2 O 2 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: -1349.97562722 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7485 -1.5160 2.8757 3.3359

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4474 -74.9146 -87.6353 -0.0296 -12.0234 2.8953

JOB |

Energies

Energy Value Units
SCF Done: -1349.97562997 Eh
Zero-point correction 0.128491 Eh
Thermal correction to Energy 0.141019 Eh
Thermal correction to Enthalpy 0.141963 Eh
Thermal correction to Gibbs Free Energy 0.089589 Eh
Sum of electronic and zero-point Energies -1349.847139 Eh
Sum of electronic and thermal Energies -1349.834611 Eh
Sum of electronic and thermal Enthalpies -1349.833667 Eh
Sum of electronic and thermal Free Energies -1349.886041 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7053 1.6101 2.8352 3.3359

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2431 -75.0761 -88.0300 0.5038 12.3470 -3.3905

Report data Creative Commons License
This HTML file Creative Commons License