GENERAL INFO

Title: 000239956
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152856
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H6N4O3
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: -714.216526182 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1361 3.7887 0.0012 3.7911

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6544 -86.1318 -78.9477 4.0098 0.0004 -0.0010

JOB |

Energies

Energy Value Units
SCF Done: -714.216524306 Eh
Zero-point correction 0.138046 Eh
Thermal correction to Energy 0.149615 Eh
Thermal correction to Enthalpy 0.150559 Eh
Thermal correction to Gibbs Free Energy 0.100337 Eh
Sum of electronic and zero-point Energies -714.078478 Eh
Sum of electronic and thermal Energies -714.066910 Eh
Sum of electronic and thermal Enthalpies -714.065966 Eh
Sum of electronic and thermal Free Energies -714.116188 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1110 -3.7895 0.0012 3.7911

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6036 -86.2822 -78.9477 4.1154 -0.0004 0.0013

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