GENERAL INFO

Title: 000267894
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164824
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H5N5O
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: -503.776334529 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5936 1.5829 -0.1487 3.0421

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4908 -45.7755 -58.7956 4.0634 0.2393 -0.4910

JOB |

Energies

Energy Value Units
SCF Done: -503.776348371 Eh
Zero-point correction 0.105817 Eh
Thermal correction to Energy 0.114043 Eh
Thermal correction to Enthalpy 0.114988 Eh
Thermal correction to Gibbs Free Energy 0.072684 Eh
Sum of electronic and zero-point Energies -503.670531 Eh
Sum of electronic and thermal Energies -503.662305 Eh
Sum of electronic and thermal Enthalpies -503.661361 Eh
Sum of electronic and thermal Free Energies -503.703664 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6896 -1.4213 0.0007 3.0421

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7115 -46.3680 -58.7968 -5.0872 0.0017 0.0014

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