GENERAL INFO

Title: 000013225
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10187
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 9 N 3 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: -623.275287911 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0017 -0.0020 0.0015 0.0030

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8427 -74.8400 -68.0789 -0.0014 -0.0406 0.0921

JOB |

Energies

Energy Value Units
SCF Done: -623.275254407 Eh
Zero-point correction 0.159805 Eh
Thermal correction to Energy 0.172013 Eh
Thermal correction to Enthalpy 0.172957 Eh
Thermal correction to Gibbs Free Energy 0.121046 Eh
Sum of electronic and zero-point Energies -623.115450 Eh
Sum of electronic and thermal Energies -623.103241 Eh
Sum of electronic and thermal Enthalpies -623.102297 Eh
Sum of electronic and thermal Free Energies -623.154208 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0021 -0.0009 -0.0015 0.0028

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8427 -74.8441 -68.0760 0.0000 0.0067 0.0029

Report data Creative Commons License
This HTML file Creative Commons License