GENERAL INFO

Title: 000073023
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45012
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: -547.795250265 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1247 0.2262 -0.0008 2.1367

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.0032 -79.3872 -70.3165 1.1718 0.0018 -0.0028

JOB |

Energies

Energy Value Units
SCF Done: -547.795260359 Eh
Zero-point correction 0.139650 Eh
Thermal correction to Energy 0.148401 Eh
Thermal correction to Enthalpy 0.149345 Eh
Thermal correction to Gibbs Free Energy 0.105634 Eh
Sum of electronic and zero-point Energies -547.655611 Eh
Sum of electronic and thermal Energies -547.646860 Eh
Sum of electronic and thermal Enthalpies -547.645915 Eh
Sum of electronic and thermal Free Energies -547.689626 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1180 0.2815 -0.0008 2.1367

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.7028 -79.3205 -70.3167 1.8598 0.0018 -0.0027

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