GENERAL INFO

Title: 000245690
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152255
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H5N3O4
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: -657.910688696 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9201 -0.1157 -1.1446 1.4731

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7948 -67.9812 -68.5466 0.0288 5.9977 1.1815

JOB |

Energies

Energy Value Units
SCF Done: -657.910688145 Eh
Zero-point correction 0.112533 Eh
Thermal correction to Energy 0.123515 Eh
Thermal correction to Enthalpy 0.124459 Eh
Thermal correction to Gibbs Free Energy 0.074636 Eh
Sum of electronic and zero-point Energies -657.798155 Eh
Sum of electronic and thermal Energies -657.787174 Eh
Sum of electronic and thermal Enthalpies -657.786229 Eh
Sum of electronic and thermal Free Energies -657.836052 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8833 0.0442 1.1781 1.4731

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4638 -68.3206 -68.6199 0.7921 6.0998 -1.0882

Report data Creative Commons License
This HTML file Creative Commons License