GENERAL INFO

Title: 000192768
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114467
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 10 N 4 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: -640.466215260 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5519 -0.4366 1.4558 1.6169

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6153 -69.1531 -69.1873 16.1963 -6.2200 1.3112

JOB |

Energies

Energy Value Units
SCF Done: -640.466177272 Eh
Zero-point correction 0.170157 Eh
Thermal correction to Energy 0.183121 Eh
Thermal correction to Enthalpy 0.184065 Eh
Thermal correction to Gibbs Free Energy 0.128863 Eh
Sum of electronic and zero-point Energies -640.296020 Eh
Sum of electronic and thermal Energies -640.283057 Eh
Sum of electronic and thermal Enthalpies -640.282112 Eh
Sum of electronic and thermal Free Energies -640.337314 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5550 -1.4850 -0.3185 1.6170

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4009 -70.6011 -67.5012 -13.4942 11.4954 0.5006

Report data Creative Commons License
This HTML file Creative Commons License