GENERAL INFO

Title: 000031645
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20078
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 18 N 4 O 2
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: -798.413339656 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4474 -0.0465 -2.4682 2.8617

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4340 -88.6254 -106.2685 1.1410 -5.4422 3.1210

JOB |

Energies

Energy Value Units
SCF Done: -798.413305053 Eh
Zero-point correction 0.284689 Eh
Thermal correction to Energy 0.304042 Eh
Thermal correction to Enthalpy 0.304987 Eh
Thermal correction to Gibbs Free Energy 0.235028 Eh
Sum of electronic and zero-point Energies -798.128616 Eh
Sum of electronic and thermal Energies -798.109263 Eh
Sum of electronic and thermal Enthalpies -798.108318 Eh
Sum of electronic and thermal Free Energies -798.178277 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3917 -0.0550 2.4995 2.8614

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1798 -88.1689 -105.8359 -1.4055 -6.1770 -1.8238

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