GENERAL INFO

Title: 000229743
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135418
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: -413.833207298 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4343 1.5024 -0.0074 2.0772

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.4698 -37.2753 -57.1100 -1.3873 -0.1990 -0.6441

JOB |

Energies

Energy Value Units
SCF Done: -413.833213795 Eh
Zero-point correction 0.135517 Eh
Thermal correction to Energy 0.143511 Eh
Thermal correction to Enthalpy 0.144455 Eh
Thermal correction to Gibbs Free Energy 0.103445 Eh
Sum of electronic and zero-point Energies -413.697697 Eh
Sum of electronic and thermal Energies -413.689703 Eh
Sum of electronic and thermal Enthalpies -413.688759 Eh
Sum of electronic and thermal Free Energies -413.729769 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2902 -1.6278 0.0191 2.0772

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.5293 -37.2714 -57.1380 -0.4091 0.0474 -0.0188

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