GENERAL INFO

Title: 000251745
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154790
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H15NO2S2
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: -1542.43073256 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5116 -0.9853 2.7001 3.2475

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9107 -131.3808 -125.0319 5.4531 0.6661 11.1847

JOB |

Energies

Energy Value Units
SCF Done: -1542.43065917 Eh
Zero-point correction 0.253602 Eh
Thermal correction to Energy 0.272991 Eh
Thermal correction to Enthalpy 0.273935 Eh
Thermal correction to Gibbs Free Energy 0.203284 Eh
Sum of electronic and zero-point Energies -1542.177057 Eh
Sum of electronic and thermal Energies -1542.157668 Eh
Sum of electronic and thermal Enthalpies -1542.156724 Eh
Sum of electronic and thermal Free Energies -1542.227375 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4024 1.5985 -2.4543 3.2474

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1457 -115.9684 -140.5170 -3.9248 -1.8973 -0.1402

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