GENERAL INFO

Title: 000047078
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30631
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 N 5 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: -961.022163146 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4543 0.9064 2.7620 6.1806

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1674 -111.4221 -119.6433 -23.6056 4.8060 9.2129

JOB |

Energies

Energy Value Units
SCF Done: -961.022142722 Eh
Zero-point correction 0.216249 Eh
Thermal correction to Energy 0.234445 Eh
Thermal correction to Enthalpy 0.235389 Eh
Thermal correction to Gibbs Free Energy 0.165885 Eh
Sum of electronic and zero-point Energies -960.805893 Eh
Sum of electronic and thermal Energies -960.787698 Eh
Sum of electronic and thermal Enthalpies -960.786754 Eh
Sum of electronic and thermal Free Energies -960.856258 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6739 0.9132 2.2738 6.1804

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7668 -123.8627 -111.2490 -21.0903 7.3918 -4.9615

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