GENERAL INFO

Title: 000020078
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15089
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: -413.792149644 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7025 0.4011 0.0059 3.7242

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.9816 -53.3844 -54.0359 0.1601 0.0071 0.0145

JOB |

Energies

Energy Value Units
SCF Done: -413.792148603 Eh
Zero-point correction 0.135578 Eh
Thermal correction to Energy 0.143944 Eh
Thermal correction to Enthalpy 0.144888 Eh
Thermal correction to Gibbs Free Energy 0.101719 Eh
Sum of electronic and zero-point Energies -413.656571 Eh
Sum of electronic and thermal Energies -413.648205 Eh
Sum of electronic and thermal Enthalpies -413.647261 Eh
Sum of electronic and thermal Free Energies -413.690430 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7033 -0.3943 -0.0069 3.7242

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.2382 -53.3837 -54.0359 -0.0952 -0.0078 0.0148

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