GENERAL INFO

Title: 000089031
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56058
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 4 N 4 O 2
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: -485.542018711 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4967 2.5333 -0.2047 2.5897

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.6555 -55.8566 -53.0171 7.2252 4.4947 -0.0384

JOB |

Energies

Energy Value Units
SCF Done: -485.542013336 Eh
Zero-point correction 0.086461 Eh
Thermal correction to Energy 0.094302 Eh
Thermal correction to Enthalpy 0.095246 Eh
Thermal correction to Gibbs Free Energy 0.051957 Eh
Sum of electronic and zero-point Energies -485.455552 Eh
Sum of electronic and thermal Energies -485.447711 Eh
Sum of electronic and thermal Enthalpies -485.446767 Eh
Sum of electronic and thermal Free Energies -485.490057 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4770 0.1810 2.5389 2.5897

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.4699 -53.2667 -55.9681 -5.2831 -6.5486 -0.6228

Report data Creative Commons License
This HTML file Creative Commons License