GENERAL INFO

Title: 000035089
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26658
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 8 N 4
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: -413.808871308 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1144 2.2358 -0.1601 2.5032

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.8565 -51.1386 -54.4498 4.3776 -0.4957 -0.0549

JOB |

Energies

Energy Value Units
SCF Done: -413.808872771 Eh
Zero-point correction 0.135591 Eh
Thermal correction to Energy 0.144063 Eh
Thermal correction to Enthalpy 0.145007 Eh
Thermal correction to Gibbs Free Energy 0.101308 Eh
Sum of electronic and zero-point Energies -413.673282 Eh
Sum of electronic and thermal Energies -413.664810 Eh
Sum of electronic and thermal Enthalpies -413.663865 Eh
Sum of electronic and thermal Free Energies -413.707565 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1351 -2.2238 0.1798 2.5032

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.6482 -51.5069 -54.4501 -4.3762 0.5529 -0.0449

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