GENERAL INFO

Title: 000134872
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70294
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 20 N 6 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: -1458.14755545 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6583 -0.7769 2.2908 3.5942

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.6955 -137.4762 -141.2843 2.8382 1.0629 -3.0359

JOB |

Energies

Energy Value Units
SCF Done: -1458.14751304 Eh
Zero-point correction 0.339902 Eh
Thermal correction to Energy 0.362988 Eh
Thermal correction to Enthalpy 0.363932 Eh
Thermal correction to Gibbs Free Energy 0.283482 Eh
Sum of electronic and zero-point Energies -1457.807611 Eh
Sum of electronic and thermal Energies -1457.784525 Eh
Sum of electronic and thermal Enthalpies -1457.783581 Eh
Sum of electronic and thermal Free Energies -1457.864031 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5404 2.6299 -2.3913 3.5954

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.2319 -148.3115 -141.2612 -4.2806 1.2106 -3.0093

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