GENERAL INFO

Title: 000260608
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159376
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H14Cl2N2O4S2
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: -2362.23852474 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4324 -2.8335 -0.4830 2.9068

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.7589 -122.6616 -138.3610 13.6305 18.8315 -5.0542

JOB |

Energies

Energy Value Units
SCF Done: -2362.23851288 Eh
Zero-point correction 0.213820 Eh
Thermal correction to Energy 0.234753 Eh
Thermal correction to Enthalpy 0.235697 Eh
Thermal correction to Gibbs Free Energy 0.164130 Eh
Sum of electronic and zero-point Energies -2362.024693 Eh
Sum of electronic and thermal Energies -2362.003760 Eh
Sum of electronic and thermal Enthalpies -2362.002816 Eh
Sum of electronic and thermal Free Energies -2362.074383 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3452 -2.8860 0.0121 2.9066

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.6355 -122.5483 -129.6461 17.6066 16.4348 -4.7106

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