GENERAL INFO

Title: 000159919
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96360
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 16 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1392.76196003 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9833 -1.9423 -1.0061 2.9527

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.7856 -92.1693 -102.2478 5.7507 3.5309 -12.1198

JOB |

Energies

Energy Value Units
SCF Done: -1392.76198648 Eh
Zero-point correction 0.263684 Eh
Thermal correction to Energy 0.281010 Eh
Thermal correction to Enthalpy 0.281954 Eh
Thermal correction to Gibbs Free Energy 0.217769 Eh
Sum of electronic and zero-point Energies -1392.498303 Eh
Sum of electronic and thermal Energies -1392.480976 Eh
Sum of electronic and thermal Enthalpies -1392.480032 Eh
Sum of electronic and thermal Free Energies -1392.544218 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4484 -0.7548 1.4314 1.6792

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.4308 -84.9397 -110.0594 2.3326 -4.5928 3.9735

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