GENERAL INFO

Title: 000220823
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133129
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H19N3OS
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: -1067.05357581 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9075 1.3741 1.1778 6.1786

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.5854 -99.1706 -104.2126 3.8586 0.5222 2.2859

JOB |

Energies

Energy Value Units
SCF Done: -1067.05348009 Eh
Zero-point correction 0.290671 Eh
Thermal correction to Energy 0.307543 Eh
Thermal correction to Enthalpy 0.308487 Eh
Thermal correction to Gibbs Free Energy 0.245603 Eh
Sum of electronic and zero-point Energies -1066.762809 Eh
Sum of electronic and thermal Energies -1066.745937 Eh
Sum of electronic and thermal Enthalpies -1066.744993 Eh
Sum of electronic and thermal Free Energies -1066.807877 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1693 -0.0470 0.3350 6.1785

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8805 -99.1212 -103.9306 -0.6807 3.3918 -2.7269

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