GENERAL INFO

Title: 000146681
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78509
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: -541.717997517 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3253 2.5802 3.0337 3.9958

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3247 -68.4268 -62.4433 5.0529 -7.1205 1.3420

JOB |

Energies

Energy Value Units
SCF Done: -541.717978808 Eh
Zero-point correction 0.110953 Eh
Thermal correction to Energy 0.119367 Eh
Thermal correction to Enthalpy 0.120311 Eh
Thermal correction to Gibbs Free Energy 0.077631 Eh
Sum of electronic and zero-point Energies -541.607026 Eh
Sum of electronic and thermal Energies -541.598612 Eh
Sum of electronic and thermal Enthalpies -541.597668 Eh
Sum of electronic and thermal Free Energies -541.640348 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6383 2.5637 2.9976 3.9957

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0890 -67.9174 -62.9465 5.7987 -7.1297 0.4241

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