GENERAL INFO

Title: 000049845
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32121
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 18 N 4 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: -723.261228865 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8537 -2.1926 0.3865 8.1631

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6858 -100.5499 -89.0031 -14.0220 4.2319 -0.0128

JOB |

Energies

Energy Value Units
SCF Done: -723.261214509 Eh
Zero-point correction 0.285484 Eh
Thermal correction to Energy 0.302459 Eh
Thermal correction to Enthalpy 0.303403 Eh
Thermal correction to Gibbs Free Energy 0.239520 Eh
Sum of electronic and zero-point Energies -722.975730 Eh
Sum of electronic and thermal Energies -722.958756 Eh
Sum of electronic and thermal Enthalpies -722.957811 Eh
Sum of electronic and thermal Free Energies -723.021695 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7688 -2.5066 -0.0551 8.1634

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2636 -98.5956 -89.5046 15.8797 0.8984 2.6097

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