GENERAL INFO

Title: 000015363
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12494
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: -547.795800272 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3638 4.4128 0.0002 4.4278

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.7811 -66.4174 -73.4389 14.7482 0.0026 0.0019

JOB |

Energies

Energy Value Units
SCF Done: -547.795792128 Eh
Zero-point correction 0.140093 Eh
Thermal correction to Energy 0.149865 Eh
Thermal correction to Enthalpy 0.150810 Eh
Thermal correction to Gibbs Free Energy 0.104443 Eh
Sum of electronic and zero-point Energies -547.655699 Eh
Sum of electronic and thermal Energies -547.645927 Eh
Sum of electronic and thermal Enthalpies -547.644983 Eh
Sum of electronic and thermal Free Energies -547.691349 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5035 -4.3990 -0.0002 4.4277

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.9417 -67.8657 -73.4391 -13.7314 -0.0025 0.0003

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