GENERAL INFO

Title: 000256007
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155936
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H7N5O2
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: -656.151318753 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.5835 -2.9015 -1.0315 10.0661

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.6105 -91.9674 -72.6833 -6.1021 -5.0400 -0.1990

JOB |

Energies

Energy Value Units
SCF Done: -656.151329011 Eh
Zero-point correction 0.143263 Eh
Thermal correction to Energy 0.153905 Eh
Thermal correction to Enthalpy 0.154849 Eh
Thermal correction to Gibbs Free Energy 0.106636 Eh
Sum of electronic and zero-point Energies -656.008066 Eh
Sum of electronic and thermal Energies -655.997424 Eh
Sum of electronic and thermal Enthalpies -655.996480 Eh
Sum of electronic and thermal Free Energies -656.044693 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.8532 -1.8522 0.8985 10.0660

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.7069 -92.3015 -72.7890 3.1818 -5.2421 -2.9653

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