GENERAL INFO

Title: 000083533
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55362
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 N 3 O 6
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: -1042.48992931 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0472 -8.4352 2.0248 8.6750

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6320 -112.2649 -119.5101 -17.6645 8.6388 11.5901

JOB |

Energies

Energy Value Units
SCF Done: -1042.48998032 Eh
Zero-point correction 0.266345 Eh
Thermal correction to Energy 0.285173 Eh
Thermal correction to Enthalpy 0.286117 Eh
Thermal correction to Gibbs Free Energy 0.218159 Eh
Sum of electronic and zero-point Energies -1042.223635 Eh
Sum of electronic and thermal Energies -1042.204807 Eh
Sum of electronic and thermal Enthalpies -1042.203863 Eh
Sum of electronic and thermal Free Energies -1042.271822 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7735 8.6397 -0.1076 8.6749

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7146 -121.0801 -113.4282 20.8531 -3.6597 9.4049

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