GENERAL INFO

Title: 000231144
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140322
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H5N5O2
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: -578.887711934 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4670 -0.0445 0.0266 1.4680

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5761 -48.9362 -64.2417 0.8761 -0.2751 0.0749

JOB |

Energies

Energy Value Units
SCF Done: -578.887715646 Eh
Zero-point correction 0.110941 Eh
Thermal correction to Energy 0.119709 Eh
Thermal correction to Enthalpy 0.120653 Eh
Thermal correction to Gibbs Free Energy 0.077115 Eh
Sum of electronic and zero-point Energies -578.776774 Eh
Sum of electronic and thermal Energies -578.768007 Eh
Sum of electronic and thermal Enthalpies -578.767063 Eh
Sum of electronic and thermal Free Energies -578.810601 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4678 0.0002 0.0156 1.4679

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2167 -48.9082 -64.2353 0.0146 -0.0323 -0.0024

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