GENERAL INFO

Title: 000262935
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168037
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H10N4O
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: -604.309732212 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0798 -1.5299 -0.1383 1.8777

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.4010 -81.2831 -70.3473 2.5809 3.2945 3.8084

JOB |

Energies

Energy Value Units
SCF Done: -604.309743844 Eh
Zero-point correction 0.179984 Eh
Thermal correction to Energy 0.191937 Eh
Thermal correction to Enthalpy 0.192881 Eh
Thermal correction to Gibbs Free Energy 0.141346 Eh
Sum of electronic and zero-point Energies -604.129760 Eh
Sum of electronic and thermal Energies -604.117807 Eh
Sum of electronic and thermal Enthalpies -604.116863 Eh
Sum of electronic and thermal Free Energies -604.168398 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0835 -0.8400 -1.2829 1.8776

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.8513 -69.7341 -82.7112 -4.3392 -1.4476 -2.6815

Report data Creative Commons License
This HTML file Creative Commons License