GENERAL INFO

Title: 000154052
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97913
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 N 3 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: -1116.28333234 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5008 -0.5390 -0.9633 5.6105

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.1280 -133.6781 -116.7520 12.0543 -0.2251 -1.2739

JOB |

Energies

Energy Value Units
SCF Done: -1116.28334760 Eh
Zero-point correction 0.247431 Eh
Thermal correction to Energy 0.266734 Eh
Thermal correction to Enthalpy 0.267678 Eh
Thermal correction to Gibbs Free Energy 0.199047 Eh
Sum of electronic and zero-point Energies -1116.035916 Eh
Sum of electronic and thermal Energies -1116.016614 Eh
Sum of electronic and thermal Enthalpies -1116.015670 Eh
Sum of electronic and thermal Free Energies -1116.084301 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2805 0.4139 1.8490 5.6101

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.4868 -136.4933 -117.9504 -13.5434 -3.0840 2.0730

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