GENERAL INFO

Title: 000251183
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155227
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H11N3O
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: -550.128900732 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6209 -1.6048 2.9529 4.9402

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0370 -67.7823 -74.9456 -2.7058 -1.2079 8.9173

JOB |

Energies

Energy Value Units
SCF Done: -550.128936612 Eh
Zero-point correction 0.183556 Eh
Thermal correction to Energy 0.195390 Eh
Thermal correction to Enthalpy 0.196334 Eh
Thermal correction to Gibbs Free Energy 0.144926 Eh
Sum of electronic and zero-point Energies -549.945380 Eh
Sum of electronic and thermal Energies -549.933547 Eh
Sum of electronic and thermal Enthalpies -549.932602 Eh
Sum of electronic and thermal Free Energies -549.984010 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4752 -3.3932 0.9037 4.9404

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0680 -77.6102 -65.1428 -2.4359 -3.6227 7.0771

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