GENERAL INFO

Title: 000025816
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17351
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 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: -1041.16321858 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5908 4.5230 -1.7174 8.1759

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6599 -124.0857 -119.6266 -0.5696 0.7197 1.6383

JOB |

Energies

Energy Value Units
SCF Done: -1041.16319424 Eh
Zero-point correction 0.241415 Eh
Thermal correction to Energy 0.261125 Eh
Thermal correction to Enthalpy 0.262069 Eh
Thermal correction to Gibbs Free Energy 0.193049 Eh
Sum of electronic and zero-point Energies -1040.921779 Eh
Sum of electronic and thermal Energies -1040.902070 Eh
Sum of electronic and thermal Enthalpies -1040.901125 Eh
Sum of electronic and thermal Free Energies -1040.970145 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5432 5.7535 -1.7381 8.1762

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4354 -124.2964 -119.0350 -1.4158 1.0957 0.6655

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