GENERAL INFO

Title: 000196727
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117552
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 N 3 O 4
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: -851.591868588 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7762 4.3123 1.2235 7.3114

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0482 -103.0855 -99.2103 -16.8818 -7.5780 0.4790

JOB |

Energies

Energy Value Units
SCF Done: -851.591883812 Eh
Zero-point correction 0.203772 Eh
Thermal correction to Energy 0.220086 Eh
Thermal correction to Enthalpy 0.221030 Eh
Thermal correction to Gibbs Free Energy 0.159854 Eh
Sum of electronic and zero-point Energies -851.388112 Eh
Sum of electronic and thermal Energies -851.371798 Eh
Sum of electronic and thermal Enthalpies -851.370853 Eh
Sum of electronic and thermal Free Energies -851.432030 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2620 -3.7469 0.4462 7.3110

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6538 -97.4749 -100.0138 19.3406 0.9685 1.5543

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