GENERAL INFO

Title: 000229246
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141738
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H11Cl2N3O4S
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: -2207.62846568 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7162 -1.5492 3.1015 3.5401

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.9215 -173.9424 -141.6492 11.7073 1.2638 -1.2362

JOB |

Energies

Energy Value Units
SCF Done: -2207.62842023 Eh
Zero-point correction 0.217311 Eh
Thermal correction to Energy 0.238760 Eh
Thermal correction to Enthalpy 0.239704 Eh
Thermal correction to Gibbs Free Energy 0.160676 Eh
Sum of electronic and zero-point Energies -2207.411110 Eh
Sum of electronic and thermal Energies -2207.389660 Eh
Sum of electronic and thermal Enthalpies -2207.388716 Eh
Sum of electronic and thermal Free Energies -2207.467744 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3214 0.3762 -3.5053 3.5401

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.1643 -169.4693 -144.2672 -12.8983 3.3247 7.9860

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