GENERAL INFO

Title: 000211125
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126562
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H21N3OS
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: -1182.50521154 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2253 -3.5594 -1.0766 4.9225

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5246 -110.3274 -128.8077 5.8275 9.6005 -6.0641

JOB |

Energies

Energy Value Units
SCF Done: -1182.50518752 Eh
Zero-point correction 0.332697 Eh
Thermal correction to Energy 0.352791 Eh
Thermal correction to Enthalpy 0.353735 Eh
Thermal correction to Gibbs Free Energy 0.280698 Eh
Sum of electronic and zero-point Energies -1182.172491 Eh
Sum of electronic and thermal Energies -1182.152396 Eh
Sum of electronic and thermal Enthalpies -1182.151452 Eh
Sum of electronic and thermal Free Energies -1182.224489 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3568 3.4014 1.1806 4.9226

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7391 -110.9170 -129.0217 -5.1257 -9.4735 -6.0686

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