GENERAL INFO

Title: 000096803
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63980
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 N 3 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: -1001.92849924 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9882 -4.4502 0.5311 7.4796

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.3880 -116.6705 -110.4692 1.5570 12.1047 1.3932

JOB |

Energies

Energy Value Units
SCF Done: -1001.92849536 Eh
Zero-point correction 0.215509 Eh
Thermal correction to Energy 0.233333 Eh
Thermal correction to Enthalpy 0.234277 Eh
Thermal correction to Gibbs Free Energy 0.165655 Eh
Sum of electronic and zero-point Energies -1001.712986 Eh
Sum of electronic and thermal Energies -1001.695162 Eh
Sum of electronic and thermal Enthalpies -1001.694218 Eh
Sum of electronic and thermal Free Energies -1001.762840 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0247 -4.4208 0.3281 7.4798

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.7621 -116.7261 -110.3405 1.2381 12.0100 1.2564

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