GENERAL INFO

Title: 000196896
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117375
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -722.202678069 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1824 2.6595 0.5013 3.4766

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0644 -82.6382 -92.1848 -9.0723 8.4787 3.9600

JOB |

Energies

Energy Value Units
SCF Done: -722.202725755 Eh
Zero-point correction 0.276572 Eh
Thermal correction to Energy 0.293555 Eh
Thermal correction to Enthalpy 0.294499 Eh
Thermal correction to Gibbs Free Energy 0.231190 Eh
Sum of electronic and zero-point Energies -721.926154 Eh
Sum of electronic and thermal Energies -721.909171 Eh
Sum of electronic and thermal Enthalpies -721.908227 Eh
Sum of electronic and thermal Free Energies -721.971535 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2865 2.6163 0.0934 3.4759

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4475 -81.5304 -94.5065 -8.2096 8.8346 3.8344

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