GENERAL INFO

Title: 000257325
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161945
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: -1712.64397133 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7076 -2.5744 0.5053 3.1303

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3089 -152.6181 -146.9873 20.3625 5.8515 6.0168

JOB |

Energies

Energy Value Units
SCF Done: -1712.64389435 Eh
Zero-point correction 0.323050 Eh
Thermal correction to Energy 0.347072 Eh
Thermal correction to Enthalpy 0.348016 Eh
Thermal correction to Gibbs Free Energy 0.264947 Eh
Sum of electronic and zero-point Energies -1712.320844 Eh
Sum of electronic and thermal Energies -1712.296822 Eh
Sum of electronic and thermal Enthalpies -1712.295878 Eh
Sum of electronic and thermal Free Energies -1712.378947 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6034 -2.2760 -1.4306 3.1301

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.8519 -147.7715 -149.5312 -21.1351 -3.3629 -2.7633

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