GENERAL INFO

Title: 000224653
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130823
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H9N3O
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: -549.063161542 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8489 0.8540 0.0003 1.2041

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9602 -67.5943 -72.1297 19.1939 -0.0008 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -549.063173393 Eh
Zero-point correction 0.164208 Eh
Thermal correction to Energy 0.174463 Eh
Thermal correction to Enthalpy 0.175407 Eh
Thermal correction to Gibbs Free Energy 0.129075 Eh
Sum of electronic and zero-point Energies -548.898966 Eh
Sum of electronic and thermal Energies -548.888710 Eh
Sum of electronic and thermal Enthalpies -548.887766 Eh
Sum of electronic and thermal Free Energies -548.934098 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9010 -0.7989 0.0003 1.2041

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.5348 -69.8997 -72.1303 18.8136 0.0008 0.0001

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