GENERAL INFO

Title: 000223988
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131352
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H10N4O2
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: -831.670015044 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0515 -3.0578 -1.3288 4.5197

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2034 -99.6339 -104.9448 -28.3611 -8.3292 -13.2332

JOB |

Energies

Energy Value Units
SCF Done: -831.670004644 Eh
Zero-point correction 0.207854 Eh
Thermal correction to Energy 0.222466 Eh
Thermal correction to Enthalpy 0.223410 Eh
Thermal correction to Gibbs Free Energy 0.164675 Eh
Sum of electronic and zero-point Energies -831.462151 Eh
Sum of electronic and thermal Energies -831.447539 Eh
Sum of electronic and thermal Enthalpies -831.446594 Eh
Sum of electronic and thermal Free Energies -831.505329 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9460 3.2008 1.2265 4.5198

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9708 -102.6710 -104.1257 28.6914 7.0111 -13.5138

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