GENERAL INFO

Title: 000126106
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65663
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 13 Cl 1 N 2 O 5 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: -1845.54268292 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1764 1.4449 0.4982 4.4473

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.3078 -155.0657 -141.5589 -6.6833 -0.4532 4.3226

JOB |

Energies

Energy Value Units
SCF Done: -1845.54262499 Eh
Zero-point correction 0.251279 Eh
Thermal correction to Energy 0.272229 Eh
Thermal correction to Enthalpy 0.273173 Eh
Thermal correction to Gibbs Free Energy 0.197819 Eh
Sum of electronic and zero-point Energies -1845.291346 Eh
Sum of electronic and thermal Energies -1845.270396 Eh
Sum of electronic and thermal Enthalpies -1845.269452 Eh
Sum of electronic and thermal Free Energies -1845.344806 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1593 -1.4257 0.6725 4.4480

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.8111 -156.7939 -140.2074 -6.1137 0.6752 -1.1647

Report data Creative Commons License
This HTML file Creative Commons License