GENERAL INFO

Title: 000048881
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30033
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -761.304279895 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9305 2.0472 -0.5306 5.3650

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2015 -112.5727 -105.2673 -3.4725 0.7304 1.4625

JOB |

Energies

Energy Value Units
SCF Done: -761.304241462 Eh
Zero-point correction 0.288824 Eh
Thermal correction to Energy 0.306444 Eh
Thermal correction to Enthalpy 0.307388 Eh
Thermal correction to Gibbs Free Energy 0.242792 Eh
Sum of electronic and zero-point Energies -761.015418 Eh
Sum of electronic and thermal Energies -760.997797 Eh
Sum of electronic and thermal Enthalpies -760.996853 Eh
Sum of electronic and thermal Free Energies -761.061449 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7912 2.4141 -0.0734 5.3655

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4057 -113.0997 -104.9179 2.0034 1.0659 -0.0126

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