GENERAL INFO

Title: 000210825
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126837
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H15NO2S2
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: -1466.57765078 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4734 -2.1922 2.5011 3.3594

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5339 -108.9378 -121.3926 -8.3128 -0.4687 -0.8559

JOB |

Energies

Energy Value Units
SCF Done: -1466.57757591 Eh
Zero-point correction 0.248746 Eh
Thermal correction to Energy 0.266590 Eh
Thermal correction to Enthalpy 0.267535 Eh
Thermal correction to Gibbs Free Energy 0.200272 Eh
Sum of electronic and zero-point Energies -1466.328830 Eh
Sum of electronic and thermal Energies -1466.310985 Eh
Sum of electronic and thermal Enthalpies -1466.310041 Eh
Sum of electronic and thermal Free Energies -1466.377304 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7474 -2.5034 -2.1123 3.3597

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9006 -107.6176 -120.3717 10.6258 -2.8356 -2.4549

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