GENERAL INFO

Title: 000097243
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63705
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 15 N 3 O 2 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: -1063.74193576 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7226 -2.0271 0.9501 4.3439

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7619 -115.4285 -97.8453 7.9334 -1.2911 2.0877

JOB |

Energies

Energy Value Units
SCF Done: -1063.74194470 Eh
Zero-point correction 0.237280 Eh
Thermal correction to Energy 0.254404 Eh
Thermal correction to Enthalpy 0.255348 Eh
Thermal correction to Gibbs Free Energy 0.187845 Eh
Sum of electronic and zero-point Energies -1063.504665 Eh
Sum of electronic and thermal Energies -1063.487540 Eh
Sum of electronic and thermal Enthalpies -1063.486596 Eh
Sum of electronic and thermal Free Energies -1063.554100 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7425 2.1473 0.5038 4.3441

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7578 -115.5808 -97.6080 8.4616 -0.4794 1.5710

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