GENERAL INFO

Title: 000064959
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38774
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 N 4 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: -1057.35570979 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.0818 5.1501 0.0176 12.2201

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6149 -136.5226 -114.6450 11.3433 2.3452 -5.2626

JOB |

Energies

Energy Value Units
SCF Done: -1057.35565453 Eh
Zero-point correction 0.235612 Eh
Thermal correction to Energy 0.253365 Eh
Thermal correction to Enthalpy 0.254309 Eh
Thermal correction to Gibbs Free Energy 0.188445 Eh
Sum of electronic and zero-point Energies -1057.120043 Eh
Sum of electronic and thermal Energies -1057.102289 Eh
Sum of electronic and thermal Enthalpies -1057.101345 Eh
Sum of electronic and thermal Free Energies -1057.167209 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.0380 5.2359 -0.3046 12.2207

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1796 -137.3857 -113.6916 10.7600 0.9402 -2.2755

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