GENERAL INFO

Title: 000296127
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186460
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H8N4O2
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: -868.420353345 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5412 4.8623 -0.5295 6.6742

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4308 -117.0099 -112.5518 -2.1274 -0.1723 0.6885

JOB |

Energies

Energy Value Units
SCF Done: -868.420373246 Eh
Zero-point correction 0.188901 Eh
Thermal correction to Energy 0.202904 Eh
Thermal correction to Enthalpy 0.203848 Eh
Thermal correction to Gibbs Free Energy 0.146393 Eh
Sum of electronic and zero-point Energies -868.231472 Eh
Sum of electronic and thermal Energies -868.217469 Eh
Sum of electronic and thermal Enthalpies -868.216525 Eh
Sum of electronic and thermal Free Energies -868.273980 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6047 -4.8313 0.0053 6.6742

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8597 -117.3208 -112.4644 3.0526 0.0038 0.0118

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