GENERAL INFO

Title: 000265854
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166304
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H8N4O6
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: -1245.13388597 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 -4.0000 0.8571 4.0908

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.3416 -135.9975 -145.3533 0.0122 -0.0018 -8.2147

JOB |

Energies

Energy Value Units
SCF Done: -1245.13388690 Eh
Zero-point correction 0.218286 Eh
Thermal correction to Energy 0.237795 Eh
Thermal correction to Enthalpy 0.238739 Eh
Thermal correction to Gibbs Free Energy 0.168742 Eh
Sum of electronic and zero-point Energies -1244.915601 Eh
Sum of electronic and thermal Energies -1244.896092 Eh
Sum of electronic and thermal Enthalpies -1244.895147 Eh
Sum of electronic and thermal Free Energies -1244.965145 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 -3.9950 -0.8800 4.0908

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.3416 -135.8044 -145.2900 0.0031 0.0024 8.2288

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