GENERAL INFO

Title: 000148215
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80382
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 8 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: -639.264776198 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1058 -0.0776 4.5842 6.1545

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6039 -81.4360 -64.2593 -3.6780 0.3777 1.2032

JOB |

Energies

Energy Value Units
SCF Done: -639.264776136 Eh
Zero-point correction 0.150127 Eh
Thermal correction to Energy 0.161715 Eh
Thermal correction to Enthalpy 0.162660 Eh
Thermal correction to Gibbs Free Energy 0.111244 Eh
Sum of electronic and zero-point Energies -639.114649 Eh
Sum of electronic and thermal Energies -639.103061 Eh
Sum of electronic and thermal Enthalpies -639.102117 Eh
Sum of electronic and thermal Free Energies -639.153532 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3174 -0.1787 4.3824 6.1544

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1317 -81.0855 -64.6884 -4.1394 -0.9700 -1.4699

Report data Creative Commons License
This HTML file Creative Commons License