GENERAL INFO

Title: 000241122
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148122
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: -626.334439782 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2657 -0.0708 -2.6834 2.6975

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4926 -85.4369 -81.3993 -16.3200 -8.7315 -8.7333

JOB |

Energies

Energy Value Units
SCF Done: -626.334444380 Eh
Zero-point correction 0.196229 Eh
Thermal correction to Energy 0.209536 Eh
Thermal correction to Enthalpy 0.210480 Eh
Thermal correction to Gibbs Free Energy 0.153979 Eh
Sum of electronic and zero-point Energies -626.138215 Eh
Sum of electronic and thermal Energies -626.124908 Eh
Sum of electronic and thermal Enthalpies -626.123964 Eh
Sum of electronic and thermal Free Energies -626.180466 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2416 0.2099 2.6785 2.6976

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5284 -84.2379 -83.6409 15.1506 -10.0198 9.4442

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