GENERAL INFO

Title: 000166765
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103546
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: -961.111962870 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1703 -4.8255 -0.4858 5.3133

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.1877 -116.9304 -109.9104 8.3909 8.0892 0.1029

JOB |

Energies

Energy Value Units
SCF Done: -961.111938149 Eh
Zero-point correction 0.221812 Eh
Thermal correction to Energy 0.237505 Eh
Thermal correction to Enthalpy 0.238449 Eh
Thermal correction to Gibbs Free Energy 0.178083 Eh
Sum of electronic and zero-point Energies -960.890126 Eh
Sum of electronic and thermal Energies -960.874433 Eh
Sum of electronic and thermal Enthalpies -960.873489 Eh
Sum of electronic and thermal Free Energies -960.933855 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2743 -4.8009 -0.0910 5.3131

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7442 -117.1476 -110.5777 7.9005 6.9782 0.1404

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