GENERAL INFO

Title: 000253287
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158309
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H8N4
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: -489.881752043 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9283 4.7094 0.2442 4.8062

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.9820 -68.9501 -64.3482 -7.4698 -0.0930 -0.4778

JOB |

Energies

Energy Value Units
SCF Done: -489.881796068 Eh
Zero-point correction 0.146020 Eh
Thermal correction to Energy 0.154875 Eh
Thermal correction to Enthalpy 0.155820 Eh
Thermal correction to Gibbs Free Energy 0.112130 Eh
Sum of electronic and zero-point Energies -489.735776 Eh
Sum of electronic and thermal Energies -489.726921 Eh
Sum of electronic and thermal Enthalpies -489.725976 Eh
Sum of electronic and thermal Free Energies -489.769666 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4053 4.7893 -0.0032 4.8064

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.5885 -70.9354 -64.3185 -5.3208 0.0180 -0.0398

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