GENERAL INFO

Title: 000253734
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158108
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H7N3O2
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: -508.840894635 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4371 -1.1891 -0.6018 5.5980

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6091 -61.3184 -56.9780 12.2579 -0.1177 1.3390

JOB |

Energies

Energy Value Units
SCF Done: -508.840906290 Eh
Zero-point correction 0.127981 Eh
Thermal correction to Energy 0.137042 Eh
Thermal correction to Enthalpy 0.137986 Eh
Thermal correction to Gibbs Free Energy 0.093273 Eh
Sum of electronic and zero-point Energies -508.712925 Eh
Sum of electronic and thermal Energies -508.703864 Eh
Sum of electronic and thermal Enthalpies -508.702920 Eh
Sum of electronic and thermal Free Energies -508.747633 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4697 -1.0190 -0.6184 5.5981

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7543 -62.0732 -57.1121 12.3621 -0.7503 1.7465

Report data Creative Commons License
This HTML file Creative Commons License