GENERAL INFO

Title: 000287360
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184886
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H15NS2
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: -1202.12642390 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3191 -5.4649 -0.0937 6.3946

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5683 -91.0817 -88.0107 12.2512 0.5255 0.1367

JOB |

Energies

Energy Value Units
SCF Done: -1202.12641168 Eh
Zero-point correction 0.227705 Eh
Thermal correction to Energy 0.239735 Eh
Thermal correction to Enthalpy 0.240679 Eh
Thermal correction to Gibbs Free Energy 0.188476 Eh
Sum of electronic and zero-point Energies -1201.898706 Eh
Sum of electronic and thermal Energies -1201.886677 Eh
Sum of electronic and thermal Enthalpies -1201.885732 Eh
Sum of electronic and thermal Free Energies -1201.937936 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4989 -5.3516 -0.0908 6.3945

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0572 -88.7073 -88.0246 -9.8690 0.1236 -0.2394

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