GENERAL INFO

Title: 000027272
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18637
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 11 N 3 O 8
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: -1037.90729022 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5009 0.2759 0.2907 5.5155

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7660 -114.9958 -110.2743 3.2123 0.2618 -0.7515

JOB |

Energies

Energy Value Units
SCF Done: -1037.90734503 Eh
Zero-point correction 0.200267 Eh
Thermal correction to Energy 0.220065 Eh
Thermal correction to Enthalpy 0.221009 Eh
Thermal correction to Gibbs Free Energy 0.148083 Eh
Sum of electronic and zero-point Energies -1037.707078 Eh
Sum of electronic and thermal Energies -1037.687280 Eh
Sum of electronic and thermal Enthalpies -1037.686336 Eh
Sum of electronic and thermal Free Energies -1037.759262 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5073 0.1929 0.2315 5.5155

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9918 -112.4996 -112.7656 2.6526 1.6911 -2.5088

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