GENERAL INFO

Title: 000267675
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164998
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H13N5O
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: -698.891746580 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3500 -4.9217 1.0628 6.0477

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6169 -75.1330 -90.7081 12.9889 -3.7606 -0.3206

JOB |

Energies

Energy Value Units
SCF Done: -698.891750941 Eh
Zero-point correction 0.223652 Eh
Thermal correction to Energy 0.238379 Eh
Thermal correction to Enthalpy 0.239323 Eh
Thermal correction to Gibbs Free Energy 0.182647 Eh
Sum of electronic and zero-point Energies -698.668099 Eh
Sum of electronic and thermal Energies -698.653372 Eh
Sum of electronic and thermal Enthalpies -698.652428 Eh
Sum of electronic and thermal Free Energies -698.709104 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3921 4.9018 1.0206 6.0477

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3598 -75.1563 -90.6107 12.5737 3.7656 0.5091

Report data Creative Commons License
This HTML file Creative Commons License