GENERAL INFO

Title: 000250745
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155575
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H18N4O2
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: -760.382036054 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9904 0.3572 0.0473 8.9976

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2099 -101.0024 -96.0813 -11.0973 3.0679 2.1949

JOB |

Energies

Energy Value Units
SCF Done: -760.382048452 Eh
Zero-point correction 0.284304 Eh
Thermal correction to Energy 0.301104 Eh
Thermal correction to Enthalpy 0.302048 Eh
Thermal correction to Gibbs Free Energy 0.239879 Eh
Sum of electronic and zero-point Energies -760.097744 Eh
Sum of electronic and thermal Energies -760.080944 Eh
Sum of electronic and thermal Enthalpies -760.080000 Eh
Sum of electronic and thermal Free Energies -760.142169 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9742 -0.4734 -0.4363 8.9973

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0589 -103.7448 -95.3746 -10.1348 -0.8678 -0.6028

Report data Creative Commons License
This HTML file Creative Commons License