GENERAL INFO

Title: 000036233
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23952
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 9 N 5 O 10
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: -1258.19625939 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2563 2.5300 3.6214 6.1344

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8437 -138.1221 -118.4453 -9.3685 6.8727 1.4111

JOB |

Energies

Energy Value Units
SCF Done: -1258.19627911 Eh
Zero-point correction 0.190540 Eh
Thermal correction to Energy 0.212239 Eh
Thermal correction to Enthalpy 0.213183 Eh
Thermal correction to Gibbs Free Energy 0.136820 Eh
Sum of electronic and zero-point Energies -1258.005739 Eh
Sum of electronic and thermal Energies -1257.984040 Eh
Sum of electronic and thermal Enthalpies -1257.983096 Eh
Sum of electronic and thermal Free Energies -1258.059459 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4181 -1.0442 -4.1253 6.1342

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1770 -137.1109 -120.2246 10.2897 -4.5942 -5.7316

Report data Creative Commons License
This HTML file Creative Commons License