GENERAL INFO

Title: 000128676
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67612
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 Cl 1 N 5 O 1 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: -1515.76420838 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4546 3.9039 -1.1831 4.7608

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6967 -107.5438 -112.9207 -20.0330 8.5310 -10.3556

JOB |

Energies

Energy Value Units
SCF Done: -1515.76418528 Eh
Zero-point correction 0.166195 Eh
Thermal correction to Energy 0.181066 Eh
Thermal correction to Enthalpy 0.182010 Eh
Thermal correction to Gibbs Free Energy 0.119456 Eh
Sum of electronic and zero-point Energies -1515.597990 Eh
Sum of electronic and thermal Energies -1515.583119 Eh
Sum of electronic and thermal Enthalpies -1515.582175 Eh
Sum of electronic and thermal Free Energies -1515.644729 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1114 3.6716 -2.1747 4.7611

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5377 -117.1735 -108.8209 -18.1625 15.0661 -7.9137

Report data Creative Commons License
This HTML file Creative Commons License