GENERAL INFO

Title: 000039368
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26342
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 4 N 4 O 7
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: -975.175352334 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3687 -2.6363 1.3444 4.4839

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4916 -115.9305 -94.0744 -0.5480 1.1858 -1.5995

JOB |

Energies

Energy Value Units
SCF Done: -975.175355609 Eh
Zero-point correction 0.120907 Eh
Thermal correction to Energy 0.135287 Eh
Thermal correction to Enthalpy 0.136231 Eh
Thermal correction to Gibbs Free Energy 0.079563 Eh
Sum of electronic and zero-point Energies -975.054448 Eh
Sum of electronic and thermal Energies -975.040069 Eh
Sum of electronic and thermal Enthalpies -975.039125 Eh
Sum of electronic and thermal Free Energies -975.095793 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7478 -3.3283 -1.2165 4.4842

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2046 -115.7348 -94.2284 1.6320 1.1331 1.9725

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