GENERAL INFO

Title: 000189008
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117359
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 20 N 4 O 3
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: -912.818743128 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0460 3.6485 0.6504 4.2333

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3859 -120.4922 -116.9389 1.8426 6.0842 3.1974

JOB |

Energies

Energy Value Units
SCF Done: -912.818655771 Eh
Zero-point correction 0.321867 Eh
Thermal correction to Energy 0.342038 Eh
Thermal correction to Enthalpy 0.342982 Eh
Thermal correction to Gibbs Free Energy 0.272922 Eh
Sum of electronic and zero-point Energies -912.496789 Eh
Sum of electronic and thermal Energies -912.476618 Eh
Sum of electronic and thermal Enthalpies -912.475673 Eh
Sum of electronic and thermal Free Energies -912.545734 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2784 3.8976 1.0463 4.2333

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2663 -121.2074 -116.4578 2.9538 5.4087 3.7069

Report data Creative Commons License
This HTML file Creative Commons License