GENERAL INFO

Title: 000271084
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172322
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H8N4O3
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: -943.568752955 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.0296 -0.0209 -0.0291 9.0297

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3048 -116.3436 -114.8710 -3.7885 -0.7778 -2.5981

JOB |

Energies

Energy Value Units
SCF Done: -943.568744139 Eh
Zero-point correction 0.192482 Eh
Thermal correction to Energy 0.207755 Eh
Thermal correction to Enthalpy 0.208699 Eh
Thermal correction to Gibbs Free Energy 0.148169 Eh
Sum of electronic and zero-point Energies -943.376263 Eh
Sum of electronic and thermal Energies -943.360989 Eh
Sum of electronic and thermal Enthalpies -943.360045 Eh
Sum of electronic and thermal Free Energies -943.420575 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.0298 -0.0249 -0.0069 9.0299

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7423 -116.1493 -115.0613 3.6025 -0.9508 2.6317

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