GENERAL INFO

Title: 000245625
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152301
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H10N4
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: -567.230932321 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8059 -1.4516 -0.0004 2.3170

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.0332 -80.3230 -78.4870 -3.0205 0.3581 -0.0843

JOB |

Energies

Energy Value Units
SCF Done: -567.230928446 Eh
Zero-point correction 0.179339 Eh
Thermal correction to Energy 0.190934 Eh
Thermal correction to Enthalpy 0.191878 Eh
Thermal correction to Gibbs Free Energy 0.142150 Eh
Sum of electronic and zero-point Energies -567.051589 Eh
Sum of electronic and thermal Energies -567.039994 Eh
Sum of electronic and thermal Enthalpies -567.039050 Eh
Sum of electronic and thermal Free Energies -567.088779 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7982 1.4610 0.0138 2.3170

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.9044 -80.2467 -78.4896 3.3017 0.0557 -0.0083

Report data Creative Commons License
This HTML file Creative Commons License