GENERAL INFO

Title: 000210807
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126848
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: -1067.15764730 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0866 4.7287 -0.1013 4.8530

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5953 -105.9275 -103.5532 4.5324 -6.9232 -4.1172

JOB |

Energies

Energy Value Units
SCF Done: -1067.15757189 Eh
Zero-point correction 0.289429 Eh
Thermal correction to Energy 0.308598 Eh
Thermal correction to Enthalpy 0.309542 Eh
Thermal correction to Gibbs Free Energy 0.242659 Eh
Sum of electronic and zero-point Energies -1066.868143 Eh
Sum of electronic and thermal Energies -1066.848974 Eh
Sum of electronic and thermal Enthalpies -1066.848030 Eh
Sum of electronic and thermal Free Energies -1066.914912 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0583 -4.6104 1.0846 4.8531

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0631 -105.0369 -106.1976 6.0500 4.7268 4.2810

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