GENERAL INFO

Title: 000227519
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143126
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H10N4O
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: -756.484638788 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.8775 3.7300 0.9308 12.4841

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.1578 -91.4865 -95.4957 0.4211 6.7011 -2.3282

JOB |

Energies

Energy Value Units
SCF Done: -756.484716434 Eh
Zero-point correction 0.203239 Eh
Thermal correction to Energy 0.216660 Eh
Thermal correction to Enthalpy 0.217604 Eh
Thermal correction to Gibbs Free Energy 0.160749 Eh
Sum of electronic and zero-point Energies -756.281478 Eh
Sum of electronic and thermal Energies -756.268056 Eh
Sum of electronic and thermal Enthalpies -756.267112 Eh
Sum of electronic and thermal Free Energies -756.323967 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.1048 2.0327 -2.2785 12.4840

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.6352 -97.2710 -91.4401 9.2621 5.3501 -2.3082

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