GENERAL INFO

Title: 000164783
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104143
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: -1017.60588824 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8942 -5.0249 0.4008 5.3850

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4586 -105.3735 -119.6063 -23.2432 -5.9520 9.3934

JOB |

Energies

Energy Value Units
SCF Done: -1017.60576988 Eh
Zero-point correction 0.258661 Eh
Thermal correction to Energy 0.277639 Eh
Thermal correction to Enthalpy 0.278583 Eh
Thermal correction to Gibbs Free Energy 0.210857 Eh
Sum of electronic and zero-point Energies -1017.347109 Eh
Sum of electronic and thermal Energies -1017.328131 Eh
Sum of electronic and thermal Enthalpies -1017.327187 Eh
Sum of electronic and thermal Free Energies -1017.394913 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8353 4.9327 1.1404 5.3852

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.0961 -102.6212 -122.1329 -23.1403 3.2631 -6.4019

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