GENERAL INFO

Title: 000099609
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63378
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 N 4 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: -1022.57269267 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9998 3.1816 1.5009 5.3267

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0207 -129.0463 -113.7468 -5.1249 13.4163 -0.4934

JOB |

Energies

Energy Value Units
SCF Done: -1022.57264472 Eh
Zero-point correction 0.280264 Eh
Thermal correction to Energy 0.299516 Eh
Thermal correction to Enthalpy 0.300460 Eh
Thermal correction to Gibbs Free Energy 0.230826 Eh
Sum of electronic and zero-point Energies -1022.292380 Eh
Sum of electronic and thermal Energies -1022.273129 Eh
Sum of electronic and thermal Enthalpies -1022.272185 Eh
Sum of electronic and thermal Free Energies -1022.341818 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4759 -2.5573 1.3404 5.3264

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9729 -121.5804 -121.3237 -7.8510 -12.6044 6.7020

Report data Creative Commons License
This HTML file Creative Commons License