GENERAL INFO

Title: 000136714
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69372
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 13 N 3 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: -738.836926800 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7563 0.5622 1.4279 4.0577

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1007 -84.7104 -83.3942 -10.8018 -13.1861 -5.3147

JOB |

Energies

Energy Value Units
SCF Done: -738.836918487 Eh
Zero-point correction 0.212865 Eh
Thermal correction to Energy 0.228971 Eh
Thermal correction to Enthalpy 0.229915 Eh
Thermal correction to Gibbs Free Energy 0.165810 Eh
Sum of electronic and zero-point Energies -738.624053 Eh
Sum of electronic and thermal Energies -738.607948 Eh
Sum of electronic and thermal Enthalpies -738.607004 Eh
Sum of electronic and thermal Free Energies -738.671109 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7330 1.5890 0.0782 4.0579

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6814 -87.4656 -79.4226 16.9794 2.2432 -1.5934

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