GENERAL INFO

Title: 000192963
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114328
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 4 N 4 O 2
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: -561.641332890 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3901 2.8137 -0.3479 6.0903

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7093 -48.6906 -63.4026 1.0796 1.0349 0.1455

JOB |

Energies

Energy Value Units
SCF Done: -561.641352839 Eh
Zero-point correction 0.098864 Eh
Thermal correction to Energy 0.107465 Eh
Thermal correction to Enthalpy 0.108409 Eh
Thermal correction to Gibbs Free Energy 0.065144 Eh
Sum of electronic and zero-point Energies -561.542489 Eh
Sum of electronic and thermal Energies -561.533888 Eh
Sum of electronic and thermal Enthalpies -561.532944 Eh
Sum of electronic and thermal Free Energies -561.576209 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0441 5.2751 0.0086 6.0904

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9301 -56.1160 -63.3434 13.6119 0.0259 0.0161

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