GENERAL INFO

Title: 000222665
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132473
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H7N5O4
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: -844.461073818 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4456 -7.9379 3.4436 8.9916

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5239 -92.8819 -96.6256 21.2354 -14.0841 -6.5162

JOB |

Energies

Energy Value Units
SCF Done: -844.461082577 Eh
Zero-point correction 0.152955 Eh
Thermal correction to Energy 0.168366 Eh
Thermal correction to Enthalpy 0.169311 Eh
Thermal correction to Gibbs Free Energy 0.107610 Eh
Sum of electronic and zero-point Energies -844.308128 Eh
Sum of electronic and thermal Energies -844.292716 Eh
Sum of electronic and thermal Enthalpies -844.291772 Eh
Sum of electronic and thermal Free Energies -844.353472 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1555 -8.2834 -2.7547 8.9916

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8865 -95.4997 -95.9144 -23.1286 -12.7219 6.7618

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