GENERAL INFO

Title: 000255866
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156100
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H8N4O
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: -641.098272492 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5062 -0.2541 -4.7147 8.8677

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1836 -83.0958 -77.7603 5.0148 14.6837 -0.2077

JOB |

Energies

Energy Value Units
SCF Done: -641.098262693 Eh
Zero-point correction 0.159177 Eh
Thermal correction to Energy 0.171847 Eh
Thermal correction to Enthalpy 0.172791 Eh
Thermal correction to Gibbs Free Energy 0.118241 Eh
Sum of electronic and zero-point Energies -640.939085 Eh
Sum of electronic and thermal Energies -640.926415 Eh
Sum of electronic and thermal Enthalpies -640.925471 Eh
Sum of electronic and thermal Free Energies -640.980022 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7363 -4.1308 -1.3130 8.8678

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9465 -77.7917 -81.0742 -11.0124 -7.1803 3.1395

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