GENERAL INFO

Title: 000295836
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186739
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H9N3O
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: -510.941292225 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6433 -1.7483 -0.1538 1.8692

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5935 -52.2006 -68.4523 -2.0562 -0.0578 1.2369

JOB |

Energies

Energy Value Units
SCF Done: -510.941296463 Eh
Zero-point correction 0.155383 Eh
Thermal correction to Energy 0.165152 Eh
Thermal correction to Enthalpy 0.166096 Eh
Thermal correction to Gibbs Free Energy 0.119608 Eh
Sum of electronic and zero-point Energies -510.785913 Eh
Sum of electronic and thermal Energies -510.776144 Eh
Sum of electronic and thermal Enthalpies -510.775200 Eh
Sum of electronic and thermal Free Energies -510.821688 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6383 1.7570 -0.0061 1.8693

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6339 -52.2876 -68.5474 -2.1917 0.0339 -0.0378

Report data Creative Commons License
This HTML file Creative Commons License