GENERAL INFO

Title: 000020876
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14733
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 20 N 6 O 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: -909.979878643 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4263 -3.9674 -0.8927 6.0108

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2608 -126.4265 -105.2055 14.9215 -9.3962 1.1195

JOB |

Energies

Energy Value Units
SCF Done: -909.979933172 Eh
Zero-point correction 0.328718 Eh
Thermal correction to Energy 0.349811 Eh
Thermal correction to Enthalpy 0.350755 Eh
Thermal correction to Gibbs Free Energy 0.278133 Eh
Sum of electronic and zero-point Energies -909.651215 Eh
Sum of electronic and thermal Energies -909.630123 Eh
Sum of electronic and thermal Enthalpies -909.629178 Eh
Sum of electronic and thermal Free Energies -909.701800 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2947 3.4866 2.3506 6.0105

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3380 -115.3585 -119.0990 3.4063 16.4014 -11.8236

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