GENERAL INFO

Title: 000154776
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97429
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: -547.770113563 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8993 0.2518 0.0001 0.9339

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5126 -74.1157 -70.2182 -17.8244 0.0002 -0.0009

JOB |

Energies

Energy Value Units
SCF Done: -547.770139200 Eh
Zero-point correction 0.139584 Eh
Thermal correction to Energy 0.149154 Eh
Thermal correction to Enthalpy 0.150098 Eh
Thermal correction to Gibbs Free Energy 0.104531 Eh
Sum of electronic and zero-point Energies -547.630555 Eh
Sum of electronic and thermal Energies -547.620985 Eh
Sum of electronic and thermal Enthalpies -547.620041 Eh
Sum of electronic and thermal Free Energies -547.665608 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8772 -0.3205 0.0001 0.9339

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.6756 -76.7962 -70.2181 -16.6315 -0.0003 0.0009

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