GENERAL INFO

Title: 000097381
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63596
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 N 6 O 4
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: -1017.59198099 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1504 5.5304 -2.3464 6.3809

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3663 -113.6202 -116.2148 27.7567 25.5536 -5.9109

JOB |

Energies

Energy Value Units
SCF Done: -1017.59199576 Eh
Zero-point correction 0.258871 Eh
Thermal correction to Energy 0.277871 Eh
Thermal correction to Enthalpy 0.278816 Eh
Thermal correction to Gibbs Free Energy 0.209154 Eh
Sum of electronic and zero-point Energies -1017.333124 Eh
Sum of electronic and thermal Energies -1017.314124 Eh
Sum of electronic and thermal Enthalpies -1017.313180 Eh
Sum of electronic and thermal Free Energies -1017.382842 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9899 5.3123 -2.9216 6.3809

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4211 -118.1348 -115.5517 30.0412 21.7774 -6.1664

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