GENERAL INFO

Title: 000096809
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63993
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 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: -1170.43314058 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.8729 0.4040 2.2093 10.1252

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5208 -150.9276 -118.8638 -2.9834 -7.6639 15.2421

JOB |

Energies

Energy Value Units
SCF Done: -1170.43314049 Eh
Zero-point correction 0.241730 Eh
Thermal correction to Energy 0.262647 Eh
Thermal correction to Enthalpy 0.263592 Eh
Thermal correction to Gibbs Free Energy 0.188268 Eh
Sum of electronic and zero-point Energies -1170.191411 Eh
Sum of electronic and thermal Energies -1170.170493 Eh
Sum of electronic and thermal Enthalpies -1170.169549 Eh
Sum of electronic and thermal Free Energies -1170.244873 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.8423 -0.2808 -2.3602 10.1252

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4821 -151.3784 -118.4095 3.2057 7.5476 14.7367

Report data Creative Commons License
This HTML file Creative Commons License