GENERAL INFO

Title: 000231738
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139816
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: -643.211341085 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0949 1.7489 -0.2029 7.3100

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3415 -83.4100 -99.1991 6.4595 2.3903 7.9563

JOB |

Energies

Energy Value Units
SCF Done: -643.211339086 Eh
Zero-point correction 0.184964 Eh
Thermal correction to Energy 0.199955 Eh
Thermal correction to Enthalpy 0.200900 Eh
Thermal correction to Gibbs Free Energy 0.139929 Eh
Sum of electronic and zero-point Energies -643.026375 Eh
Sum of electronic and thermal Energies -643.011384 Eh
Sum of electronic and thermal Enthalpies -643.010440 Eh
Sum of electronic and thermal Free Energies -643.071410 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1942 -1.2935 -0.0746 7.3099

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9747 -79.4660 -102.2928 6.0214 0.3102 1.0242

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