GENERAL INFO

Title: 000128885
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67479
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 11 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: -737.565479845 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3576 -1.3799 0.2870 2.7468

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1264 -82.6366 -87.8145 6.8674 11.6469 -6.5959

JOB |

Energies

Energy Value Units
SCF Done: -737.565466150 Eh
Zero-point correction 0.191243 Eh
Thermal correction to Energy 0.205129 Eh
Thermal correction to Enthalpy 0.206073 Eh
Thermal correction to Gibbs Free Energy 0.147988 Eh
Sum of electronic and zero-point Energies -737.374224 Eh
Sum of electronic and thermal Energies -737.360337 Eh
Sum of electronic and thermal Enthalpies -737.359393 Eh
Sum of electronic and thermal Free Energies -737.417478 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6714 -0.0670 -0.6350 2.7467

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8930 -98.2679 -77.9802 -9.2525 3.5216 1.4318

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