GENERAL INFO

Title: 000238383
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145565
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H15NS2
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: -1392.39176439 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3868 1.9991 -1.6365 4.2597

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3217 -118.0923 -119.8411 10.3577 -0.1871 -2.0166

JOB |

Energies

Energy Value Units
SCF Done: -1392.39173249 Eh
Zero-point correction 0.253195 Eh
Thermal correction to Energy 0.268857 Eh
Thermal correction to Enthalpy 0.269801 Eh
Thermal correction to Gibbs Free Energy 0.207509 Eh
Sum of electronic and zero-point Energies -1392.138537 Eh
Sum of electronic and thermal Energies -1392.122876 Eh
Sum of electronic and thermal Enthalpies -1392.121932 Eh
Sum of electronic and thermal Free Energies -1392.184223 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2489 -2.4446 1.2723 4.2603

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0384 -116.7173 -120.8848 -10.5853 -0.0922 -1.9862

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