GENERAL INFO

Title: 000087801
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56912
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: -485.617927071 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4912 1.9062 -0.0015 3.1369

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.5110 -50.3841 -52.3660 -3.7215 0.0029 -0.0016

JOB |

Energies

Energy Value Units
SCF Done: -485.617926261 Eh
Zero-point correction 0.089504 Eh
Thermal correction to Energy 0.096983 Eh
Thermal correction to Enthalpy 0.097928 Eh
Thermal correction to Gibbs Free Energy 0.057648 Eh
Sum of electronic and zero-point Energies -485.528422 Eh
Sum of electronic and thermal Energies -485.520943 Eh
Sum of electronic and thermal Enthalpies -485.519999 Eh
Sum of electronic and thermal Free Energies -485.560278 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5087 -1.8832 0.0010 3.1368

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.5958 -50.4681 -52.3659 3.6911 -0.0034 -0.0004

Report data Creative Commons License
This HTML file Creative Commons License