GENERAL INFO

Title: 000119023
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89312
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 21 N 3 O 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: -1580.51343857 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7982 -1.9248 0.8821 9.0494

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4817 -138.1438 -138.0597 -1.5304 2.7266 -2.9014

JOB |

Energies

Energy Value Units
SCF Done: -1580.51344887 Eh
Zero-point correction 0.334575 Eh
Thermal correction to Energy 0.356508 Eh
Thermal correction to Enthalpy 0.357452 Eh
Thermal correction to Gibbs Free Energy 0.281707 Eh
Sum of electronic and zero-point Energies -1580.178874 Eh
Sum of electronic and thermal Energies -1580.156941 Eh
Sum of electronic and thermal Enthalpies -1580.155997 Eh
Sum of electronic and thermal Free Energies -1580.231741 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.8603 1.2907 1.3091 9.0490

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5292 -137.9720 -137.2953 -1.7164 -4.5880 3.0783

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