GENERAL INFO

Title: 000257294
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158344
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H20N2O4S2
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: -1712.63697659 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7044 -1.8976 1.3327 2.8778

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6771 -157.2652 -151.3703 14.9973 1.9029 7.8534

JOB |

Energies

Energy Value Units
SCF Done: -1712.63690876 Eh
Zero-point correction 0.323265 Eh
Thermal correction to Energy 0.347177 Eh
Thermal correction to Enthalpy 0.348122 Eh
Thermal correction to Gibbs Free Energy 0.265438 Eh
Sum of electronic and zero-point Energies -1712.313644 Eh
Sum of electronic and thermal Energies -1712.289731 Eh
Sum of electronic and thermal Enthalpies -1712.288787 Eh
Sum of electronic and thermal Free Energies -1712.371471 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2431 -1.9699 -1.6898 2.8777

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1407 -152.1601 -150.1866 -19.2348 -5.3579 -3.2586

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