GENERAL INFO

Title: 000275677
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173508
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11NS2
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: -1237.75808267 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5418 1.0844 -1.6116 2.0166

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4040 -90.3107 -94.9904 4.5664 -6.4055 5.6879

JOB |

Energies

Energy Value Units
SCF Done: -1237.75808464 Eh
Zero-point correction 0.184669 Eh
Thermal correction to Energy 0.196685 Eh
Thermal correction to Enthalpy 0.197629 Eh
Thermal correction to Gibbs Free Energy 0.142899 Eh
Sum of electronic and zero-point Energies -1237.573416 Eh
Sum of electronic and thermal Energies -1237.561400 Eh
Sum of electronic and thermal Enthalpies -1237.560455 Eh
Sum of electronic and thermal Free Energies -1237.615186 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4524 1.9647 0.0484 2.0167

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6008 -97.2955 -86.5187 8.3994 0.1923 -0.4569

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