GENERAL INFO

Title: 000171229
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108053
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: -851.764371906 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2787 -1.3440 -3.1856 5.5011

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1548 -109.9770 -96.7115 -8.2807 -7.7043 6.3566

JOB |

Energies

Energy Value Units
SCF Done: -851.764314275 Eh
Zero-point correction 0.208019 Eh
Thermal correction to Energy 0.223993 Eh
Thermal correction to Enthalpy 0.224937 Eh
Thermal correction to Gibbs Free Energy 0.163300 Eh
Sum of electronic and zero-point Energies -851.556296 Eh
Sum of electronic and thermal Energies -851.540322 Eh
Sum of electronic and thermal Enthalpies -851.539378 Eh
Sum of electronic and thermal Free Energies -851.601014 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3911 -0.9556 3.1732 5.5013

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8215 -111.5370 -96.5097 7.8141 -8.4249 -5.3733

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