GENERAL INFO

Title: 000004527
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4876
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 N 4 O 4
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: -753.550840006 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8233 -0.1953 0.3064 4.8370

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0953 -84.4108 -82.3739 3.6882 1.5985 4.6285

JOB |

Energies

Energy Value Units
SCF Done: -753.550823775 Eh
Zero-point correction 0.179027 Eh
Thermal correction to Energy 0.192453 Eh
Thermal correction to Enthalpy 0.193397 Eh
Thermal correction to Gibbs Free Energy 0.137789 Eh
Sum of electronic and zero-point Energies -753.371797 Eh
Sum of electronic and thermal Energies -753.358371 Eh
Sum of electronic and thermal Enthalpies -753.357427 Eh
Sum of electronic and thermal Free Energies -753.413035 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7301 0.7961 0.6260 4.8373

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8727 -82.3731 -83.6369 -3.4642 2.1780 -4.3804

Report data Creative Commons License
This HTML file Creative Commons License