GENERAL INFO

Title: 000184697
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112418
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 13 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: -1656.05218014 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8193 2.7746 0.2902 3.9663

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.3350 -129.2351 -119.3090 8.8512 -15.8681 -1.6518

JOB |

Energies

Energy Value Units
SCF Done: -1656.05215630 Eh
Zero-point correction 0.225611 Eh
Thermal correction to Energy 0.245619 Eh
Thermal correction to Enthalpy 0.246563 Eh
Thermal correction to Gibbs Free Energy 0.171518 Eh
Sum of electronic and zero-point Energies -1655.826545 Eh
Sum of electronic and thermal Energies -1655.806537 Eh
Sum of electronic and thermal Enthalpies -1655.805593 Eh
Sum of electronic and thermal Free Energies -1655.880638 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8536 -0.6237 -2.6831 3.9662

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.5037 -118.9907 -127.4352 -14.3249 8.9552 -2.9758

Report data Creative Commons License
This HTML file Creative Commons License