GENERAL INFO

Title: 000191831
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114849
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 14 N 4 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: -870.183906491 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1148 7.2875 -2.5887 8.0176

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1867 -93.3898 -104.0972 -9.0899 4.3747 -1.2393

JOB |

Energies

Energy Value Units
SCF Done: -870.183931407 Eh
Zero-point correction 0.242931 Eh
Thermal correction to Energy 0.259458 Eh
Thermal correction to Enthalpy 0.260402 Eh
Thermal correction to Gibbs Free Energy 0.198720 Eh
Sum of electronic and zero-point Energies -869.941001 Eh
Sum of electronic and thermal Energies -869.924474 Eh
Sum of electronic and thermal Enthalpies -869.923530 Eh
Sum of electronic and thermal Free Energies -869.985211 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0088 -7.6567 1.2723 8.0174

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3552 -94.1401 -104.7589 10.5510 -0.9207 2.7715

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