GENERAL INFO

Title: 000240031
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152784
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H9N3O
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: -472.863034709 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9725 1.5609 -1.5326 2.9455

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.8769 -71.6636 -64.4880 4.6451 -5.0388 9.4402

JOB |

Energies

Energy Value Units
SCF Done: -472.863042255 Eh
Zero-point correction 0.146417 Eh
Thermal correction to Energy 0.157790 Eh
Thermal correction to Enthalpy 0.158734 Eh
Thermal correction to Gibbs Free Energy 0.108265 Eh
Sum of electronic and zero-point Energies -472.716625 Eh
Sum of electronic and thermal Energies -472.705252 Eh
Sum of electronic and thermal Enthalpies -472.704308 Eh
Sum of electronic and thermal Free Energies -472.754777 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6934 2.4102 0.0207 2.9457

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.4211 -76.7686 -58.0745 -9.6286 0.0278 0.0242

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