GENERAL INFO

Title: 000211148
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126543
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H7N3O
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: -585.882474575 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9998 0.7314 -1.4981 3.4319

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.1367 -82.8455 -77.5395 -2.9037 -3.9113 3.0430

JOB |

Energies

Energy Value Units
SCF Done: -585.882463751 Eh
Zero-point correction 0.147469 Eh
Thermal correction to Energy 0.157268 Eh
Thermal correction to Enthalpy 0.158213 Eh
Thermal correction to Gibbs Free Energy 0.111430 Eh
Sum of electronic and zero-point Energies -585.734995 Eh
Sum of electronic and thermal Energies -585.725195 Eh
Sum of electronic and thermal Enthalpies -585.724251 Eh
Sum of electronic and thermal Free Energies -585.771034 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0091 1.4696 0.7504 3.4318

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.1015 -83.6288 -77.1930 -1.0449 -4.5295 2.1139

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