GENERAL INFO

Title: 000002094
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/425
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 4 N 4 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: -486.503883563 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.1192 0.0025 -0.1377 11.1201

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.5899 -60.2620 -58.1763 -10.4672 0.4086 -0.8643

JOB |

Energies

Energy Value Units
SCF Done: -486.503884466 Eh
Zero-point correction 0.095407 Eh
Thermal correction to Energy 0.102964 Eh
Thermal correction to Enthalpy 0.103908 Eh
Thermal correction to Gibbs Free Energy 0.063132 Eh
Sum of electronic and zero-point Energies -486.408477 Eh
Sum of electronic and thermal Energies -486.400921 Eh
Sum of electronic and thermal Enthalpies -486.399977 Eh
Sum of electronic and thermal Free Energies -486.440752 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.0991 -0.6812 0.0142 11.1200

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.5099 -61.4777 -58.1852 -9.4407 0.1715 -0.7128

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