GENERAL INFO

Title: 000019953
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15191
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: -413.779401433 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7516 0.0000 -0.0057 3.7516

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.6450 -52.6563 -53.8134 -0.0002 0.0156 0.0060

JOB |

Energies

Energy Value Units
SCF Done: -413.779401449 Eh
Zero-point correction 0.134416 Eh
Thermal correction to Energy 0.142488 Eh
Thermal correction to Enthalpy 0.143433 Eh
Thermal correction to Gibbs Free Energy 0.100828 Eh
Sum of electronic and zero-point Energies -413.644986 Eh
Sum of electronic and thermal Energies -413.636913 Eh
Sum of electronic and thermal Enthalpies -413.635969 Eh
Sum of electronic and thermal Free Energies -413.678574 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7516 0.0000 0.0036 3.7516

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.7874 -52.6563 -53.8134 0.0000 -0.0111 0.0045

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