GENERAL INFO

Title: 000062277
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44440
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 14 N 4 O 7
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: -1057.62254634 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7007 -0.6696 -0.1678 0.9836

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.1964 -132.0055 -107.5666 -4.0830 3.0541 -6.1669

JOB |

Energies

Energy Value Units
SCF Done: -1057.62251374 Eh
Zero-point correction 0.251045 Eh
Thermal correction to Energy 0.270296 Eh
Thermal correction to Enthalpy 0.271240 Eh
Thermal correction to Gibbs Free Energy 0.202377 Eh
Sum of electronic and zero-point Energies -1057.371469 Eh
Sum of electronic and thermal Energies -1057.352217 Eh
Sum of electronic and thermal Enthalpies -1057.351273 Eh
Sum of electronic and thermal Free Energies -1057.420137 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6413 -0.7049 0.2486 0.9849

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6468 -130.9994 -109.1678 3.3679 3.1251 8.5302

Report data Creative Commons License
This HTML file Creative Commons License