GENERAL INFO

Title: 000228826
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142066
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H7N5O3
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: -769.457916513 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8043 0.0201 0.0016 1.8045

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7988 -94.3492 -83.1016 7.4808 0.0186 -0.0158

JOB |

Energies

Energy Value Units
SCF Done: -769.457917257 Eh
Zero-point correction 0.153573 Eh
Thermal correction to Energy 0.166547 Eh
Thermal correction to Enthalpy 0.167491 Eh
Thermal correction to Gibbs Free Energy 0.113790 Eh
Sum of electronic and zero-point Energies -769.304344 Eh
Sum of electronic and thermal Energies -769.291370 Eh
Sum of electronic and thermal Enthalpies -769.290426 Eh
Sum of electronic and thermal Free Energies -769.344127 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8043 0.0253 -0.0001 1.8045

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3669 -93.9768 -83.1019 -7.3410 -0.0027 -0.0013

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