GENERAL INFO

Title: 000162312
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100276
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 17 N 1 S 2
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: -1469.65024071 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8312 -0.2119 0.2172 3.8431

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6789 -119.8135 -131.5274 1.6316 -2.0255 1.4879

JOB |

Energies

Energy Value Units
SCF Done: -1469.65019828 Eh
Zero-point correction 0.279415 Eh
Thermal correction to Energy 0.299017 Eh
Thermal correction to Enthalpy 0.299961 Eh
Thermal correction to Gibbs Free Energy 0.230161 Eh
Sum of electronic and zero-point Energies -1469.370783 Eh
Sum of electronic and thermal Energies -1469.351182 Eh
Sum of electronic and thermal Enthalpies -1469.350237 Eh
Sum of electronic and thermal Free Energies -1469.420037 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8316 -0.2862 0.0826 3.8432

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7704 -122.0396 -129.2743 2.1461 -1.9858 4.7990

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