GENERAL INFO

Title: 000254408
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157377
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H6N6O3
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: -747.386976581 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0064 1.9512 -2.6706 7.7478

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5474 -66.4510 -80.8242 -5.4087 4.5538 -10.0286

JOB |

Energies

Energy Value Units
SCF Done: -747.386998929 Eh
Zero-point correction 0.136397 Eh
Thermal correction to Energy 0.148898 Eh
Thermal correction to Enthalpy 0.149842 Eh
Thermal correction to Gibbs Free Energy 0.097063 Eh
Sum of electronic and zero-point Energies -747.250601 Eh
Sum of electronic and thermal Energies -747.238101 Eh
Sum of electronic and thermal Enthalpies -747.237157 Eh
Sum of electronic and thermal Free Energies -747.289936 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7237 -2.6472 -2.7951 7.7478

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.9619 -65.3508 -83.2707 -6.1465 -4.7697 8.1023

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