GENERAL INFO

Title: 000133995
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68037
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 8 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: -866.410635924 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9538 -7.9368 3.6206 10.0320

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0065 -97.7981 -97.4762 -4.4503 -7.8342 -8.6704

JOB |

Energies

Energy Value Units
SCF Done: -866.410641964 Eh
Zero-point correction 0.170762 Eh
Thermal correction to Energy 0.186513 Eh
Thermal correction to Enthalpy 0.187458 Eh
Thermal correction to Gibbs Free Energy 0.126610 Eh
Sum of electronic and zero-point Energies -866.239880 Eh
Sum of electronic and thermal Energies -866.224129 Eh
Sum of electronic and thermal Enthalpies -866.223184 Eh
Sum of electronic and thermal Free Energies -866.284032 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2018 -7.4365 -4.2762 10.0323

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0421 -99.8946 -96.2070 5.7876 -7.0216 8.2335

Report data Creative Commons License
This HTML file Creative Commons License