GENERAL INFO

Title: 000154504
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97634
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 11 N 3 O 5
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: -774.599806740 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1093 4.7736 0.5493 4.8064

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2500 -78.9050 -88.0679 0.1004 -5.4815 -2.3419

JOB |

Energies

Energy Value Units
SCF Done: -774.599762819 Eh
Zero-point correction 0.188981 Eh
Thermal correction to Energy 0.202951 Eh
Thermal correction to Enthalpy 0.203896 Eh
Thermal correction to Gibbs Free Energy 0.147846 Eh
Sum of electronic and zero-point Energies -774.410782 Eh
Sum of electronic and thermal Energies -774.396811 Eh
Sum of electronic and thermal Enthalpies -774.395867 Eh
Sum of electronic and thermal Free Energies -774.451916 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9014 4.5948 -1.0865 4.8068

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3661 -80.1789 -85.2265 -0.4008 -5.6056 -3.3524

Report data Creative Commons License
This HTML file Creative Commons License