GENERAL INFO

Title: 000006206
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3815
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 7 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: -735.068746617 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0176 -2.2960 -0.0456 6.4409

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1481 -77.7057 -79.7457 -27.6979 -1.8888 -0.2544

JOB |

Energies

Energy Value Units
SCF Done: -735.068748897 Eh
Zero-point correction 0.143075 Eh
Thermal correction to Energy 0.156407 Eh
Thermal correction to Enthalpy 0.157351 Eh
Thermal correction to Gibbs Free Energy 0.100879 Eh
Sum of electronic and zero-point Energies -734.925674 Eh
Sum of electronic and thermal Energies -734.912342 Eh
Sum of electronic and thermal Enthalpies -734.911398 Eh
Sum of electronic and thermal Free Energies -734.967870 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0625 -2.1749 0.0089 6.4408

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5226 -79.0364 -79.7057 -27.8425 0.0411 0.0017

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