GENERAL INFO

Title: 000096102
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64581
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 10 N 4 O 3
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: -906.711151687 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.8175 2.0534 0.0006 10.0299

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2180 -101.7922 -113.1751 -8.8464 -0.0026 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -906.711152602 Eh
Zero-point correction 0.208547 Eh
Thermal correction to Energy 0.224622 Eh
Thermal correction to Enthalpy 0.225566 Eh
Thermal correction to Gibbs Free Energy 0.162914 Eh
Sum of electronic and zero-point Energies -906.502606 Eh
Sum of electronic and thermal Energies -906.486530 Eh
Sum of electronic and thermal Enthalpies -906.485586 Eh
Sum of electronic and thermal Free Energies -906.548239 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.8080 -2.0980 0.0006 10.0298

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5906 -101.7492 -113.1750 -8.5953 0.0021 0.0004

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