GENERAL INFO

Title: 000179898
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109826
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 N 4
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: -529.168797830 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0687 6.8643 0.1453 7.5204

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.4784 -73.8688 -73.9018 3.7281 1.1610 0.1656

JOB |

Energies

Energy Value Units
SCF Done: -529.168796455 Eh
Zero-point correction 0.174457 Eh
Thermal correction to Energy 0.185854 Eh
Thermal correction to Enthalpy 0.186798 Eh
Thermal correction to Gibbs Free Energy 0.137098 Eh
Sum of electronic and zero-point Energies -528.994339 Eh
Sum of electronic and thermal Energies -528.982942 Eh
Sum of electronic and thermal Enthalpies -528.981998 Eh
Sum of electronic and thermal Free Energies -529.031699 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1178 6.8345 0.3569 7.5205

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.7222 -75.2397 -73.8617 2.8959 1.5748 0.1131

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