GENERAL INFO

Title: 000270702
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172568
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H8N4
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: -413.751978254 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2227 0.9125 -0.7160 1.6853

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.2319 -51.6003 -53.7463 -7.8702 2.9234 0.1919

JOB |

Energies

Energy Value Units
SCF Done: -413.751947191 Eh
Zero-point correction 0.134987 Eh
Thermal correction to Energy 0.143606 Eh
Thermal correction to Enthalpy 0.144550 Eh
Thermal correction to Gibbs Free Energy 0.101696 Eh
Sum of electronic and zero-point Energies -413.616960 Eh
Sum of electronic and thermal Energies -413.608341 Eh
Sum of electronic and thermal Enthalpies -413.607397 Eh
Sum of electronic and thermal Free Energies -413.650251 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5054 0.5759 0.4924 1.6854

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.0890 -57.3746 -53.3267 6.4449 0.7078 -0.5754

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