GENERAL INFO

Title: 000265511
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166559
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H8N6O
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: -674.357672115 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2365 4.3541 1.6582 4.6651

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4732 -84.6048 -78.1227 8.6761 0.7079 1.9973

JOB |

Energies

Energy Value Units
SCF Done: -674.357674977 Eh
Zero-point correction 0.159929 Eh
Thermal correction to Energy 0.172043 Eh
Thermal correction to Enthalpy 0.172987 Eh
Thermal correction to Gibbs Free Energy 0.120526 Eh
Sum of electronic and zero-point Energies -674.197746 Eh
Sum of electronic and thermal Energies -674.185632 Eh
Sum of electronic and thermal Enthalpies -674.184688 Eh
Sum of electronic and thermal Free Energies -674.237149 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1519 4.6346 -0.5095 4.6650

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4627 -84.9185 -79.6466 -9.7697 -1.3118 -3.6866

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