GENERAL INFO

Title: 000250722
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155613
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H9N5O
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: -658.297672416 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2530 3.3316 0.0024 3.5595

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2075 -86.3178 -81.4560 2.0278 -0.0085 0.0055

JOB |

Energies

Energy Value Units
SCF Done: -658.297659197 Eh
Zero-point correction 0.172041 Eh
Thermal correction to Energy 0.184501 Eh
Thermal correction to Enthalpy 0.185446 Eh
Thermal correction to Gibbs Free Energy 0.130798 Eh
Sum of electronic and zero-point Energies -658.125618 Eh
Sum of electronic and thermal Energies -658.113158 Eh
Sum of electronic and thermal Enthalpies -658.112214 Eh
Sum of electronic and thermal Free Energies -658.166861 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1915 -3.3541 0.0015 3.5595

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0031 -86.2146 -81.4558 2.7656 0.0086 -0.0072

Report data Creative Commons License
This HTML file Creative Commons License