GENERAL INFO

Title: 000031825
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19966
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 Cl 2 N 2 O 3 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: -2040.29981802 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9899 -2.7409 -3.8010 6.1546

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.1768 -128.2185 -127.2393 22.4516 7.4673 -1.8503

JOB |

Energies

Energy Value Units
SCF Done: -2040.29976425 Eh
Zero-point correction 0.211319 Eh
Thermal correction to Energy 0.231243 Eh
Thermal correction to Enthalpy 0.232188 Eh
Thermal correction to Gibbs Free Energy 0.158447 Eh
Sum of electronic and zero-point Energies -2040.088445 Eh
Sum of electronic and thermal Energies -2040.068521 Eh
Sum of electronic and thermal Enthalpies -2040.067577 Eh
Sum of electronic and thermal Free Energies -2040.141317 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1016 2.0348 4.1123 6.1542

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.6587 -129.2098 -128.6848 -21.6719 -13.2692 -1.3246

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