GENERAL INFO

Title: 000273271
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170655
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: -626.300750129 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1690 3.3778 -0.6695 8.8651

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3100 -76.8383 -85.1855 -16.9005 -0.3682 0.7421

JOB |

Energies

Energy Value Units
SCF Done: -626.300724963 Eh
Zero-point correction 0.194492 Eh
Thermal correction to Energy 0.208331 Eh
Thermal correction to Enthalpy 0.209276 Eh
Thermal correction to Gibbs Free Energy 0.153150 Eh
Sum of electronic and zero-point Energies -626.106233 Eh
Sum of electronic and thermal Energies -626.092394 Eh
Sum of electronic and thermal Enthalpies -626.091449 Eh
Sum of electronic and thermal Free Energies -626.147575 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1244 3.3698 1.1100 8.8653

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6004 -76.5752 -85.4267 17.0180 1.6044 -0.7829

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