GENERAL INFO

Title: 000065125
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38638
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 4 N 4 O 1
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: -410.450809111 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6228 -1.8575 0.0020 1.9592

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.3772 -43.8024 -47.2163 6.3432 -0.0023 0.0063

JOB |

Energies

Energy Value Units
SCF Done: -410.450808509 Eh
Zero-point correction 0.085012 Eh
Thermal correction to Energy 0.091524 Eh
Thermal correction to Enthalpy 0.092468 Eh
Thermal correction to Gibbs Free Energy 0.054011 Eh
Sum of electronic and zero-point Energies -410.365796 Eh
Sum of electronic and thermal Energies -410.359285 Eh
Sum of electronic and thermal Enthalpies -410.358340 Eh
Sum of electronic and thermal Free Energies -410.396797 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6140 -1.8604 0.0038 1.9592

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.5278 -43.7845 -47.2163 6.1908 -0.0083 0.0060

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