GENERAL INFO

Title: 000129874
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66941
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 N 5 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: -1074.56483359 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1256 3.2969 0.5089 3.9556

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3988 -126.2560 -112.1870 -4.2351 21.3835 -4.1397

JOB |

Energies

Energy Value Units
SCF Done: -1074.56481867 Eh
Zero-point correction 0.245428 Eh
Thermal correction to Energy 0.264422 Eh
Thermal correction to Enthalpy 0.265366 Eh
Thermal correction to Gibbs Free Energy 0.196885 Eh
Sum of electronic and zero-point Energies -1074.319391 Eh
Sum of electronic and thermal Energies -1074.300397 Eh
Sum of electronic and thermal Enthalpies -1074.299453 Eh
Sum of electronic and thermal Free Energies -1074.367934 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5051 -3.0438 -2.0283 3.9552

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9760 -116.7851 -121.7017 15.5909 -15.1081 -8.2951

Report data Creative Commons License
This HTML file Creative Commons License