GENERAL INFO

Title: 000101180
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80963
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 14 N 4 O 3
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: -795.070460667 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9055 3.1499 -1.5172 3.6116

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6822 -102.0185 -95.6804 -3.1478 7.1661 -3.7233

JOB |

Energies

Energy Value Units
SCF Done: -795.070405898 Eh
Zero-point correction 0.237923 Eh
Thermal correction to Energy 0.254267 Eh
Thermal correction to Enthalpy 0.255212 Eh
Thermal correction to Gibbs Free Energy 0.193417 Eh
Sum of electronic and zero-point Energies -794.832483 Eh
Sum of electronic and thermal Energies -794.816138 Eh
Sum of electronic and thermal Enthalpies -794.815194 Eh
Sum of electronic and thermal Free Energies -794.876989 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5875 -2.8605 -1.5284 3.6109

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.6271 -95.9759 -93.1078 -4.7875 -2.7767 8.3987

Report data Creative Commons License
This HTML file Creative Commons License