GENERAL INFO

Title: 000146552
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78591
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: -529.179159617 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1275 7.3793 -0.0017 7.4649

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.9839 -71.4283 -74.1449 -10.1537 0.0017 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -529.179159112 Eh
Zero-point correction 0.174159 Eh
Thermal correction to Energy 0.184760 Eh
Thermal correction to Enthalpy 0.185704 Eh
Thermal correction to Gibbs Free Energy 0.138605 Eh
Sum of electronic and zero-point Energies -529.005000 Eh
Sum of electronic and thermal Energies -528.994399 Eh
Sum of electronic and thermal Enthalpies -528.993455 Eh
Sum of electronic and thermal Free Energies -529.040554 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1456 7.3765 0.0017 7.4649

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.9067 -73.0366 -74.1449 10.0644 0.0018 0.0001

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