GENERAL INFO

Title: 000161358
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101710
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 9 N 3 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: -736.398926124 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3138 3.6045 -0.3283 4.9073

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3427 -83.6687 -79.9266 -8.6899 11.3295 -1.1448

JOB |

Energies

Energy Value Units
SCF Done: -736.398939583 Eh
Zero-point correction 0.169573 Eh
Thermal correction to Energy 0.183059 Eh
Thermal correction to Enthalpy 0.184003 Eh
Thermal correction to Gibbs Free Energy 0.127125 Eh
Sum of electronic and zero-point Energies -736.229367 Eh
Sum of electronic and thermal Energies -736.215881 Eh
Sum of electronic and thermal Enthalpies -736.214936 Eh
Sum of electronic and thermal Free Energies -736.271815 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3498 -3.2629 -1.4876 4.9072

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5923 -83.8683 -80.5281 -3.7370 -13.6496 -0.6593

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