GENERAL INFO

Title: 000001803
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/639
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 N 3 O 5
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: -890.073262108 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7408 0.5826 2.7719 4.6922

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6844 -101.8622 -105.4659 -11.3449 3.7314 4.9168

JOB |

Energies

Energy Value Units
SCF Done: -890.073249176 Eh
Zero-point correction 0.231167 Eh
Thermal correction to Energy 0.247791 Eh
Thermal correction to Enthalpy 0.248735 Eh
Thermal correction to Gibbs Free Energy 0.185622 Eh
Sum of electronic and zero-point Energies -889.842082 Eh
Sum of electronic and thermal Energies -889.825458 Eh
Sum of electronic and thermal Enthalpies -889.824514 Eh
Sum of electronic and thermal Free Energies -889.887627 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7090 -1.2724 2.5767 4.6920

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2458 -100.2942 -107.1836 -10.5496 -6.0970 -3.5973

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