GENERAL INFO

Title: 000147349
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78096
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -472.904638245 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8649 6.9841 -0.0010 8.5114

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.3050 -64.1848 -61.0535 2.4558 0.0035 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -472.904638499 Eh
Zero-point correction 0.148942 Eh
Thermal correction to Energy 0.158051 Eh
Thermal correction to Enthalpy 0.158995 Eh
Thermal correction to Gibbs Free Energy 0.114972 Eh
Sum of electronic and zero-point Energies -472.755696 Eh
Sum of electronic and thermal Energies -472.746588 Eh
Sum of electronic and thermal Enthalpies -472.745643 Eh
Sum of electronic and thermal Free Energies -472.789666 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8732 6.9783 0.0010 8.5114

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.5798 -64.9152 -61.0535 -2.9301 0.0053 0.0027

Report data Creative Commons License
This HTML file Creative Commons License