GENERAL INFO

Title: 000156901
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95313
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18 N 4 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: -1158.33627333 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4869 -2.3084 -0.9463 2.9043

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3244 -115.9786 -107.8144 0.3774 -0.1910 -2.9011

JOB |

Energies

Energy Value Units
SCF Done: -1158.33628456 Eh
Zero-point correction 0.282258 Eh
Thermal correction to Energy 0.301794 Eh
Thermal correction to Enthalpy 0.302738 Eh
Thermal correction to Gibbs Free Energy 0.234088 Eh
Sum of electronic and zero-point Energies -1158.054027 Eh
Sum of electronic and thermal Energies -1158.034491 Eh
Sum of electronic and thermal Enthalpies -1158.033547 Eh
Sum of electronic and thermal Free Energies -1158.102196 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4573 2.2752 1.0650 2.9042

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0576 -115.5344 -108.7058 -0.6045 -0.5960 -3.9023

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