GENERAL INFO

Title: 000254953
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156939
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: -550.154246584 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9509 4.2918 -2.3053 6.9459

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7240 -65.0545 -74.9591 5.3834 -5.8804 -0.8143

JOB |

Energies

Energy Value Units
SCF Done: -550.154241184 Eh
Zero-point correction 0.183637 Eh
Thermal correction to Energy 0.195537 Eh
Thermal correction to Enthalpy 0.196482 Eh
Thermal correction to Gibbs Free Energy 0.143970 Eh
Sum of electronic and zero-point Energies -549.970604 Eh
Sum of electronic and thermal Energies -549.958704 Eh
Sum of electronic and thermal Enthalpies -549.957760 Eh
Sum of electronic and thermal Free Energies -550.010271 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9323 -4.8894 0.1002 6.9458

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9546 -66.3078 -74.0995 5.8396 2.8969 -3.8943

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