GENERAL INFO

Title: 000268596
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164300
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: -510.985985026 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5892 1.6803 -2.6174 3.1656

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2109 -64.5031 -62.8943 -8.2215 8.4362 -1.9328

JOB |

Energies

Energy Value Units
SCF Done: -510.985984990 Eh
Zero-point correction 0.155107 Eh
Thermal correction to Energy 0.166159 Eh
Thermal correction to Enthalpy 0.167103 Eh
Thermal correction to Gibbs Free Energy 0.117523 Eh
Sum of electronic and zero-point Energies -510.830878 Eh
Sum of electronic and thermal Energies -510.819826 Eh
Sum of electronic and thermal Enthalpies -510.818882 Eh
Sum of electronic and thermal Free Energies -510.868462 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6492 -2.2404 2.1404 3.1658

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0504 -62.7365 -64.9568 9.9550 -6.0700 -1.6875

Report data Creative Commons License
This HTML file Creative Commons License