GENERAL INFO

Title: 000295803
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186767
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: -510.968277049 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3632 -1.1434 -0.7235 4.5682

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.4215 -74.5019 -66.6789 6.8553 1.0587 -3.6338

JOB |

Energies

Energy Value Units
SCF Done: -510.968276801 Eh
Zero-point correction 0.156276 Eh
Thermal correction to Energy 0.166896 Eh
Thermal correction to Enthalpy 0.167841 Eh
Thermal correction to Gibbs Free Energy 0.119521 Eh
Sum of electronic and zero-point Energies -510.812000 Eh
Sum of electronic and thermal Energies -510.801380 Eh
Sum of electronic and thermal Enthalpies -510.800436 Eh
Sum of electronic and thermal Free Energies -510.848756 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1940 -1.8081 0.0906 4.5680

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.8512 -76.6165 -65.3557 -2.4108 -1.0733 -0.7724

Report data Creative Commons License
This HTML file Creative Commons License