GENERAL INFO

Title: 000139132
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71515
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 N 3 O 1
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: -547.751771913 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7677 4.4516 0.0003 6.5229

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3321 -68.0015 -63.5958 6.4840 0.0024 0.0047

JOB |

Energies

Energy Value Units
SCF Done: -547.751772602 Eh
Zero-point correction 0.139374 Eh
Thermal correction to Energy 0.148404 Eh
Thermal correction to Enthalpy 0.149348 Eh
Thermal correction to Gibbs Free Energy 0.104959 Eh
Sum of electronic and zero-point Energies -547.612398 Eh
Sum of electronic and thermal Energies -547.603369 Eh
Sum of electronic and thermal Enthalpies -547.602425 Eh
Sum of electronic and thermal Free Energies -547.646814 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7482 4.4723 -0.0064 6.5228

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8642 -68.4707 -63.5958 6.5411 -0.0077 0.0123

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