GENERAL INFO

Title: 000267899
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164823
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H8N6
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: -599.226046476 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6271 3.0878 -0.0960 7.3118

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7923 -74.5104 -74.9589 -1.2899 0.2289 -0.0289

JOB |

Energies

Energy Value Units
SCF Done: -599.226043643 Eh
Zero-point correction 0.156124 Eh
Thermal correction to Energy 0.167014 Eh
Thermal correction to Enthalpy 0.167959 Eh
Thermal correction to Gibbs Free Energy 0.118500 Eh
Sum of electronic and zero-point Energies -599.069920 Eh
Sum of electronic and thermal Energies -599.059029 Eh
Sum of electronic and thermal Enthalpies -599.058085 Eh
Sum of electronic and thermal Free Energies -599.107544 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7326 -2.8514 -0.0728 7.3119

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0103 -74.6577 -74.9567 -1.6800 -0.1407 0.0675

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