GENERAL INFO

Title: 000235545
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137248
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11N3O
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: -626.301646754 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2754 5.7903 -0.3295 5.8062

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.7761 -74.7231 -88.9139 26.3942 -1.0778 -0.3566

JOB |

Energies

Energy Value Units
SCF Done: -626.301663646 Eh
Zero-point correction 0.194589 Eh
Thermal correction to Energy 0.208010 Eh
Thermal correction to Enthalpy 0.208954 Eh
Thermal correction to Gibbs Free Energy 0.152786 Eh
Sum of electronic and zero-point Energies -626.107075 Eh
Sum of electronic and thermal Energies -626.093654 Eh
Sum of electronic and thermal Enthalpies -626.092710 Eh
Sum of electronic and thermal Free Energies -626.148877 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3091 -5.7977 0.0499 5.8061

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.5704 -75.2914 -88.9159 25.2891 -0.2661 0.0187

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