GENERAL INFO

Title: 000296816
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189454
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H19NS2
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: -1546.95335886 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5961 2.4227 0.9467 3.6750

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2263 -129.2304 -136.7548 -13.2935 1.5579 2.7913

JOB |

Energies

Energy Value Units
SCF Done: -1546.95329987 Eh
Zero-point correction 0.320831 Eh
Thermal correction to Energy 0.340061 Eh
Thermal correction to Enthalpy 0.341005 Eh
Thermal correction to Gibbs Free Energy 0.270825 Eh
Sum of electronic and zero-point Energies -1546.632469 Eh
Sum of electronic and thermal Energies -1546.613239 Eh
Sum of electronic and thermal Enthalpies -1546.612295 Eh
Sum of electronic and thermal Free Energies -1546.682475 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7501 -2.4115 0.3634 3.6757

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8712 -130.0268 -137.6666 -10.9035 -4.6764 -1.0631

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