GENERAL INFO

Title: 000040020
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25895
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 22 N 4 O 3 S 1
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: -1311.91295942 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7422 3.0436 -4.8143 5.9562

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5530 -119.7987 -131.1862 2.2562 4.6977 -0.5486

JOB |

Energies

Energy Value Units
SCF Done: -1311.91289135 Eh
Zero-point correction 0.339645 Eh
Thermal correction to Energy 0.363843 Eh
Thermal correction to Enthalpy 0.364787 Eh
Thermal correction to Gibbs Free Energy 0.282195 Eh
Sum of electronic and zero-point Energies -1311.573247 Eh
Sum of electronic and thermal Energies -1311.549048 Eh
Sum of electronic and thermal Enthalpies -1311.548104 Eh
Sum of electronic and thermal Free Energies -1311.630696 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7553 3.9809 4.0681 5.9563

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3463 -130.9582 -120.8718 -5.0222 1.5578 -2.5927

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