GENERAL INFO

Title: 000089533
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58008
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -814.750764542 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7537 -4.2293 2.4144 7.5380

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3658 -99.0199 -90.6444 16.6922 -0.8084 0.2455

JOB |

Energies

Energy Value Units
SCF Done: -814.750795122 Eh
Zero-point correction 0.222403 Eh
Thermal correction to Energy 0.238752 Eh
Thermal correction to Enthalpy 0.239696 Eh
Thermal correction to Gibbs Free Energy 0.175127 Eh
Sum of electronic and zero-point Energies -814.528392 Eh
Sum of electronic and thermal Energies -814.512043 Eh
Sum of electronic and thermal Enthalpies -814.511099 Eh
Sum of electronic and thermal Free Energies -814.575669 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8331 -3.6267 3.1042 7.5375

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7826 -97.7061 -91.3845 16.3967 -4.1044 1.7598

Report data Creative Commons License
This HTML file Creative Commons License