GENERAL INFO

Title: 000164396
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100601
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -813.661374963 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3284 1.1340 0.0032 7.4157

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3237 -107.9073 -89.6852 -12.7367 0.6800 1.0571

JOB |

Energies

Energy Value Units
SCF Done: -813.661355676 Eh
Zero-point correction 0.204883 Eh
Thermal correction to Energy 0.218952 Eh
Thermal correction to Enthalpy 0.219896 Eh
Thermal correction to Gibbs Free Energy 0.161386 Eh
Sum of electronic and zero-point Energies -813.456473 Eh
Sum of electronic and thermal Energies -813.442404 Eh
Sum of electronic and thermal Enthalpies -813.441460 Eh
Sum of electronic and thermal Free Energies -813.499969 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3421 1.0299 0.1548 7.4156

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9255 -107.4767 -89.6334 -12.3680 -0.4110 -0.3280

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