GENERAL INFO

Title: 000290904
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182311
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H7N3O5
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: -810.168739082 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6834 4.4305 -0.0066 5.7617

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8760 -94.5411 -82.4240 12.2745 -0.0519 0.0550

JOB |

Energies

Energy Value Units
SCF Done: -810.168748615 Eh
Zero-point correction 0.147653 Eh
Thermal correction to Energy 0.160714 Eh
Thermal correction to Enthalpy 0.161658 Eh
Thermal correction to Gibbs Free Energy 0.106658 Eh
Sum of electronic and zero-point Energies -810.021095 Eh
Sum of electronic and thermal Energies -810.008035 Eh
Sum of electronic and thermal Enthalpies -810.007091 Eh
Sum of electronic and thermal Free Energies -810.062091 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9095 -4.2327 -0.0017 5.7620

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1113 -95.8656 -82.4238 12.1333 0.0114 -0.0133

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