GENERAL INFO

Title: 000242831
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145736
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H7N3O
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: -547.861111471 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0827 8.5595 -0.0064 8.5599

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.7216 -67.9124 -73.2637 -15.0432 0.0129 -0.0049

JOB |

Energies

Energy Value Units
SCF Done: -547.861102233 Eh
Zero-point correction 0.142171 Eh
Thermal correction to Energy 0.151651 Eh
Thermal correction to Enthalpy 0.152596 Eh
Thermal correction to Gibbs Free Energy 0.107561 Eh
Sum of electronic and zero-point Energies -547.718931 Eh
Sum of electronic and thermal Energies -547.709451 Eh
Sum of electronic and thermal Enthalpies -547.708507 Eh
Sum of electronic and thermal Free Energies -547.753541 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3388 -8.5531 -0.0009 8.5599

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.3229 -70.0910 -73.2635 -13.6546 -0.0070 0.0046

Report data Creative Commons License
This HTML file Creative Commons License