GENERAL INFO

Title: 000097025
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62050
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 5 N 5 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: -541.779908614 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2636 10.7957 0.0126 13.5954

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0454 -58.9837 -65.4677 2.6205 -0.0592 -0.0021

JOB |

Energies

Energy Value Units
SCF Done: -541.779909235 Eh
Zero-point correction 0.109218 Eh
Thermal correction to Energy 0.117415 Eh
Thermal correction to Enthalpy 0.118359 Eh
Thermal correction to Gibbs Free Energy 0.075923 Eh
Sum of electronic and zero-point Energies -541.670691 Eh
Sum of electronic and thermal Energies -541.662494 Eh
Sum of electronic and thermal Enthalpies -541.661550 Eh
Sum of electronic and thermal Free Energies -541.703987 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.1871 10.0214 0.0126 13.5953

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7131 -60.3261 -65.4680 3.1632 -0.0588 -0.0083

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