GENERAL INFO

Title: 000143467
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77915
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 4 N 4 O 7
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: -899.042873984 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0024 0.0798 -0.0011 0.0798

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7131 -103.5467 -86.1182 0.0525 3.3833 0.0395

JOB |

Energies

Energy Value Units
SCF Done: -899.042777838 Eh
Zero-point correction 0.108227 Eh
Thermal correction to Energy 0.122382 Eh
Thermal correction to Enthalpy 0.123326 Eh
Thermal correction to Gibbs Free Energy 0.063136 Eh
Sum of electronic and zero-point Energies -898.934551 Eh
Sum of electronic and thermal Energies -898.920396 Eh
Sum of electronic and thermal Enthalpies -898.919452 Eh
Sum of electronic and thermal Free Energies -898.979641 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0055 -0.0800 -0.0012 0.0802

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0377 -103.5501 -86.8198 -0.6088 -3.5722 0.1361

Report data Creative Commons License
This HTML file Creative Commons License