GENERAL INFO

Title: 000227124
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143455
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: -643.285121058 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3253 1.7714 -0.0002 2.9232

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8615 -76.0980 -92.7060 -2.4121 0.0016 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -643.285122163 Eh
Zero-point correction 0.191984 Eh
Thermal correction to Energy 0.204072 Eh
Thermal correction to Enthalpy 0.205016 Eh
Thermal correction to Gibbs Free Energy 0.152066 Eh
Sum of electronic and zero-point Energies -643.093138 Eh
Sum of electronic and thermal Energies -643.081050 Eh
Sum of electronic and thermal Enthalpies -643.080106 Eh
Sum of electronic and thermal Free Energies -643.133057 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3330 1.7613 0.0002 2.9232

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9360 -76.0992 -92.7060 2.3783 0.0016 0.0000

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