GENERAL INFO

Title: 000041909
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27105
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 12 N 4 O 2
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: -642.567826914 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4275 0.2888 0.0070 2.4447

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1128 -74.3445 -74.5422 -4.5385 0.0363 0.0093

JOB |

Energies

Energy Value Units
SCF Done: -642.567805971 Eh
Zero-point correction 0.197709 Eh
Thermal correction to Energy 0.210567 Eh
Thermal correction to Enthalpy 0.211511 Eh
Thermal correction to Gibbs Free Energy 0.159279 Eh
Sum of electronic and zero-point Energies -642.370097 Eh
Sum of electronic and thermal Energies -642.357239 Eh
Sum of electronic and thermal Enthalpies -642.356294 Eh
Sum of electronic and thermal Free Energies -642.408527 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4368 -0.1992 0.0008 2.4449

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0063 -74.6833 -74.5423 -5.2451 0.0026 0.0021

Report data Creative Commons License
This HTML file Creative Commons License