GENERAL INFO

Title: 000263681
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167514
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H10N4
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: -643.172855440 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4494 -0.1652 4.0048 5.9885

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3544 -102.2734 -94.6392 2.5150 -9.8782 1.9220

JOB |

Energies

Energy Value Units
SCF Done: -643.172871467 Eh
Zero-point correction 0.182538 Eh
Thermal correction to Energy 0.198958 Eh
Thermal correction to Enthalpy 0.199902 Eh
Thermal correction to Gibbs Free Energy 0.138588 Eh
Sum of electronic and zero-point Energies -642.990334 Eh
Sum of electronic and thermal Energies -642.973914 Eh
Sum of electronic and thermal Enthalpies -642.972970 Eh
Sum of electronic and thermal Free Energies -643.034284 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2894 -1.9445 -3.6989 5.9885

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9337 -102.3794 -94.5563 -5.8081 -6.6758 1.6768

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