GENERAL INFO

Title: 000206650
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123935
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H20N2S
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: -1014.03058989 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0963 -0.0740 -0.6225 1.2629

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6713 -89.7440 -107.5497 3.0602 0.7045 1.2553

JOB |

Energies

Energy Value Units
SCF Done: -1014.03064094 Eh
Zero-point correction 0.309691 Eh
Thermal correction to Energy 0.324908 Eh
Thermal correction to Enthalpy 0.325853 Eh
Thermal correction to Gibbs Free Energy 0.268535 Eh
Sum of electronic and zero-point Energies -1013.720950 Eh
Sum of electronic and thermal Energies -1013.705733 Eh
Sum of electronic and thermal Enthalpies -1013.704788 Eh
Sum of electronic and thermal Free Energies -1013.762106 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0848 -0.0228 0.6447 1.2621

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5048 -90.3222 -107.3156 -3.7792 -1.0297 1.8756

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