GENERAL INFO

Title: 000148565
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80131
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 N 4 O 3
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: -714.105141437 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4729 4.4492 -1.2791 6.4372

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5172 -77.3902 -84.6787 -20.9270 -2.9284 3.3371

JOB |

Energies

Energy Value Units
SCF Done: -714.105144161 Eh
Zero-point correction 0.135364 Eh
Thermal correction to Energy 0.147382 Eh
Thermal correction to Enthalpy 0.148326 Eh
Thermal correction to Gibbs Free Energy 0.095830 Eh
Sum of electronic and zero-point Energies -713.969780 Eh
Sum of electronic and thermal Energies -713.957762 Eh
Sum of electronic and thermal Enthalpies -713.956818 Eh
Sum of electronic and thermal Free Energies -714.009314 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6186 4.2234 -1.5061 6.4371

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7512 -75.3633 -84.9244 -21.3493 -1.7962 2.9891

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