GENERAL INFO

Title: 000050134
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33059
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 25 N 2 S 1
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: -1016.78715318 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-16.6982 1.3270 -1.1270 16.7888

Quadrupole moment

XX YY ZZ XY XZ YZ
-8.4774 -102.8881 -85.0807 -9.5361 -2.2761 -0.4432

JOB |

Energies

Energy Value Units
SCF Done: -1016.78708819 Eh
Zero-point correction 0.361670 Eh
Thermal correction to Energy 0.381834 Eh
Thermal correction to Enthalpy 0.382778 Eh
Thermal correction to Gibbs Free Energy 0.307619 Eh
Sum of electronic and zero-point Energies -1016.425418 Eh
Sum of electronic and thermal Energies -1016.405254 Eh
Sum of electronic and thermal Enthalpies -1016.404310 Eh
Sum of electronic and thermal Free Energies -1016.479469 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
17.3573 3.1896 1.3811 17.7019

Quadrupole moment

XX YY ZZ XY XZ YZ
-5.4334 -87.5055 -96.9479 21.2900 5.2552 -7.7893

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