GENERAL INFO

Title: 000131460
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75193
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 23 N 3 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: -1506.47192047 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7798 2.1597 -0.8975 2.9389

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6759 -127.7960 -131.7514 -8.5670 -0.5927 0.1520

JOB |

Energies

Energy Value Units
SCF Done: -1506.47190916 Eh
Zero-point correction 0.348580 Eh
Thermal correction to Energy 0.369524 Eh
Thermal correction to Enthalpy 0.370468 Eh
Thermal correction to Gibbs Free Energy 0.296104 Eh
Sum of electronic and zero-point Energies -1506.123329 Eh
Sum of electronic and thermal Energies -1506.102385 Eh
Sum of electronic and thermal Enthalpies -1506.101441 Eh
Sum of electronic and thermal Free Energies -1506.175805 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5497 -2.3643 0.8055 2.9394

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0980 -129.9859 -132.3368 -6.4844 4.6888 0.3340

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