GENERAL INFO

Title: 000259752
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160007
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: -503.752208842 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6265 -0.7043 0.0464 0.9437

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6466 -42.0189 -59.0250 2.7383 -0.8408 0.5400

JOB |

Energies

Energy Value Units
SCF Done: -503.752221561 Eh
Zero-point correction 0.106134 Eh
Thermal correction to Energy 0.114270 Eh
Thermal correction to Enthalpy 0.115215 Eh
Thermal correction to Gibbs Free Energy 0.073424 Eh
Sum of electronic and zero-point Energies -503.646087 Eh
Sum of electronic and thermal Energies -503.637951 Eh
Sum of electronic and thermal Enthalpies -503.637007 Eh
Sum of electronic and thermal Free Energies -503.678798 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9388 0.0964 0.0013 0.9437

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.0847 -51.4027 -58.9577 -13.0496 0.0033 0.0019

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