GENERAL INFO

Title: 000288710
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183921
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H4N4O3
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: -712.825643771 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7213 7.4901 0.0024 7.5248

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7416 -76.5625 -77.7889 -9.2279 0.0126 -0.0015

JOB |

Energies

Energy Value Units
SCF Done: -712.825644665 Eh
Zero-point correction 0.113141 Eh
Thermal correction to Energy 0.123778 Eh
Thermal correction to Enthalpy 0.124722 Eh
Thermal correction to Gibbs Free Energy 0.075761 Eh
Sum of electronic and zero-point Energies -712.712504 Eh
Sum of electronic and thermal Energies -712.701866 Eh
Sum of electronic and thermal Enthalpies -712.700922 Eh
Sum of electronic and thermal Free Energies -712.749883 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7366 -7.4886 0.0024 7.5248

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6233 -76.5344 -77.7889 -9.7079 -0.0125 0.0012

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