GENERAL INFO

Title: 000178048
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104825
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: -738.719939946 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6171 1.9969 1.9537 3.2279

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7305 -74.3590 -82.8909 -18.2687 -1.7494 2.5480

JOB |

Energies

Energy Value Units
SCF Done: -738.719928726 Eh
Zero-point correction 0.214574 Eh
Thermal correction to Energy 0.228919 Eh
Thermal correction to Enthalpy 0.229863 Eh
Thermal correction to Gibbs Free Energy 0.172077 Eh
Sum of electronic and zero-point Energies -738.505355 Eh
Sum of electronic and thermal Energies -738.491010 Eh
Sum of electronic and thermal Enthalpies -738.490065 Eh
Sum of electronic and thermal Free Energies -738.547852 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6825 0.7894 -2.6394 3.2280

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6147 -79.0814 -78.9190 15.8581 -11.1477 -4.4265

Report data Creative Commons License
This HTML file Creative Commons License