GENERAL INFO

Title: 000019630
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15404
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -760.238535235 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4147 3.3740 -2.6465 4.3081

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9242 -99.8651 -98.2695 -1.6028 1.3114 6.9068

JOB |

Energies

Energy Value Units
SCF Done: -760.238529976 Eh
Zero-point correction 0.281976 Eh
Thermal correction to Energy 0.299658 Eh
Thermal correction to Enthalpy 0.300602 Eh
Thermal correction to Gibbs Free Energy 0.232051 Eh
Sum of electronic and zero-point Energies -759.956554 Eh
Sum of electronic and thermal Energies -759.938872 Eh
Sum of electronic and thermal Enthalpies -759.937928 Eh
Sum of electronic and thermal Free Energies -760.006479 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4365 -3.5405 -2.4156 4.3082

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9003 -101.3371 -97.2213 -1.6049 -1.1839 -6.8315

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