GENERAL INFO

Title: 000182304
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114995
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 10 Cl 2 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: -2152.34042606 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5847 -0.1152 -3.8563 4.6438

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.8007 -146.9359 -137.1337 -0.4433 16.8129 1.6174

JOB |

Energies

Energy Value Units
SCF Done: -2152.34034980 Eh
Zero-point correction 0.198968 Eh
Thermal correction to Energy 0.219590 Eh
Thermal correction to Enthalpy 0.220534 Eh
Thermal correction to Gibbs Free Energy 0.146359 Eh
Sum of electronic and zero-point Energies -2152.141382 Eh
Sum of electronic and thermal Energies -2152.120760 Eh
Sum of electronic and thermal Enthalpies -2152.119816 Eh
Sum of electronic and thermal Free Energies -2152.193991 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6078 1.0805 3.6872 4.6437

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.1400 -146.5607 -138.1867 5.8089 16.0755 1.8673

Report data Creative Commons License
This HTML file Creative Commons License