GENERAL INFO

Title: 000206592
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123967
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H4N4O
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: -486.469164957 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7955 -1.4839 -0.1660 2.3352

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.5394 -57.7143 -58.1191 -0.2757 0.0616 0.1248

JOB |

Energies

Energy Value Units
SCF Done: -486.469176672 Eh
Zero-point correction 0.094301 Eh
Thermal correction to Energy 0.101470 Eh
Thermal correction to Enthalpy 0.102414 Eh
Thermal correction to Gibbs Free Energy 0.062584 Eh
Sum of electronic and zero-point Energies -486.374876 Eh
Sum of electronic and thermal Energies -486.367707 Eh
Sum of electronic and thermal Enthalpies -486.366762 Eh
Sum of electronic and thermal Free Energies -486.406592 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8288 -1.4521 0.0009 2.3352

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.9361 -57.8095 -58.1420 -0.4596 -0.0055 -0.0058

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