GENERAL INFO

Title: 000200622
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120033
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 9 N 3 O 1
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: -510.928033954 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5551 2.6652 -2.7553 5.2282

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.8062 -73.5783 -65.3274 1.7172 -14.6635 -1.0089

JOB |

Energies

Energy Value Units
SCF Done: -510.928016084 Eh
Zero-point correction 0.154007 Eh
Thermal correction to Energy 0.165044 Eh
Thermal correction to Enthalpy 0.165988 Eh
Thermal correction to Gibbs Free Energy 0.116172 Eh
Sum of electronic and zero-point Energies -510.774010 Eh
Sum of electronic and thermal Energies -510.762972 Eh
Sum of electronic and thermal Enthalpies -510.762028 Eh
Sum of electronic and thermal Free Energies -510.811844 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3427 -2.3606 -3.2535 5.2279

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.3899 -73.6732 -67.2890 0.1251 14.5054 -0.0724

Report data Creative Commons License
This HTML file Creative Commons License