GENERAL INFO

Title: 000134501
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74396
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 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: -1580.93858354 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3117 -3.4432 3.0114 5.6473

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6553 -131.3112 -111.7777 0.8402 -5.5694 3.5900

JOB |

Energies

Energy Value Units
SCF Done: -1580.93858059 Eh
Zero-point correction 0.220481 Eh
Thermal correction to Energy 0.239350 Eh
Thermal correction to Enthalpy 0.240294 Eh
Thermal correction to Gibbs Free Energy 0.170630 Eh
Sum of electronic and zero-point Energies -1580.718100 Eh
Sum of electronic and thermal Energies -1580.699231 Eh
Sum of electronic and thermal Enthalpies -1580.698287 Eh
Sum of electronic and thermal Free Energies -1580.767951 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1427 -3.2472 -3.3873 5.6475

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1829 -129.7381 -114.2372 -3.5902 -6.0514 -6.3009

Report data Creative Commons License
This HTML file Creative Commons License