GENERAL INFO

Title: 000264715
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162562
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H22N4OS
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: -1237.78340353 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4347 -0.7435 1.4137 1.6554

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0219 -132.6331 -130.0700 -6.8269 -12.5238 -1.0575

JOB |

Energies

Energy Value Units
SCF Done: -1237.78337342 Eh
Zero-point correction 0.347780 Eh
Thermal correction to Energy 0.369502 Eh
Thermal correction to Enthalpy 0.370446 Eh
Thermal correction to Gibbs Free Energy 0.291728 Eh
Sum of electronic and zero-point Energies -1237.435593 Eh
Sum of electronic and thermal Energies -1237.413871 Eh
Sum of electronic and thermal Enthalpies -1237.412927 Eh
Sum of electronic and thermal Free Energies -1237.491646 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4228 0.5293 -1.5105 1.6554

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0407 -132.7868 -129.9865 8.5308 11.5615 -0.8010

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