GENERAL INFO

Title: 000124535
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90736
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 11 N 3 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: -586.291511529 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4305 0.9313 0.5638 1.1707

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1166 -74.4186 -63.9176 -4.6316 7.2990 -1.7111

JOB |

Energies

Energy Value Units
SCF Done: -586.291497643 Eh
Zero-point correction 0.174009 Eh
Thermal correction to Energy 0.186706 Eh
Thermal correction to Enthalpy 0.187650 Eh
Thermal correction to Gibbs Free Energy 0.133485 Eh
Sum of electronic and zero-point Energies -586.117489 Eh
Sum of electronic and thermal Energies -586.104792 Eh
Sum of electronic and thermal Enthalpies -586.103847 Eh
Sum of electronic and thermal Free Energies -586.158013 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4523 -0.8415 -0.6769 1.1708

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8570 -74.1237 -64.4478 5.4395 -6.6677 -2.8311

Report data Creative Commons License
This HTML file Creative Commons License