GENERAL INFO

Title: 000279434
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175436
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H17N3O6
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: -1043.69685367 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1236 1.5241 -2.5364 2.9617

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5790 -117.1337 -125.9811 -15.9956 5.9448 -11.0183

JOB |

Energies

Energy Value Units
SCF Done: -1043.69684975 Eh
Zero-point correction 0.290989 Eh
Thermal correction to Energy 0.311273 Eh
Thermal correction to Enthalpy 0.312217 Eh
Thermal correction to Gibbs Free Energy 0.240967 Eh
Sum of electronic and zero-point Energies -1043.405861 Eh
Sum of electronic and thermal Energies -1043.385577 Eh
Sum of electronic and thermal Enthalpies -1043.384633 Eh
Sum of electronic and thermal Free Energies -1043.455883 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4043 -2.3687 1.7313 2.9617

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3280 -112.9830 -132.6408 18.0497 1.0871 -3.2840

Report data Creative Commons License
This HTML file Creative Commons License