GENERAL INFO

Title: 000067302
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41370
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 9 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: -1729.68136699 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2933 0.8546 5.3505 5.4262

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.8761 -138.5811 -128.6746 -23.0951 0.5794 -7.7643

JOB |

Energies

Energy Value Units
SCF Done: -1729.68136460 Eh
Zero-point correction 0.191279 Eh
Thermal correction to Energy 0.210101 Eh
Thermal correction to Enthalpy 0.211045 Eh
Thermal correction to Gibbs Free Energy 0.140380 Eh
Sum of electronic and zero-point Energies -1729.490085 Eh
Sum of electronic and thermal Energies -1729.471264 Eh
Sum of electronic and thermal Enthalpies -1729.470319 Eh
Sum of electronic and thermal Free Energies -1729.540985 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7853 0.8816 -5.2965 5.4265

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.6925 -136.7748 -128.9366 23.7042 0.3195 4.9484

Report data Creative Commons License
This HTML file Creative Commons License