GENERAL INFO

Title: 000083520
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55337
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 4 N 4 O 3
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: -636.834628679 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3114 -0.6512 0.1487 3.3781

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.2695 -82.6358 -68.5640 0.3879 0.2132 0.8156

JOB |

Energies

Energy Value Units
SCF Done: -636.834605212 Eh
Zero-point correction 0.104416 Eh
Thermal correction to Energy 0.113690 Eh
Thermal correction to Enthalpy 0.114634 Eh
Thermal correction to Gibbs Free Energy 0.069913 Eh
Sum of electronic and zero-point Energies -636.730190 Eh
Sum of electronic and thermal Energies -636.720915 Eh
Sum of electronic and thermal Enthalpies -636.719971 Eh
Sum of electronic and thermal Free Energies -636.764692 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3731 0.1857 -0.0028 3.3782

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.8290 -82.0451 -68.5181 3.9390 -0.0039 -0.0044

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