GENERAL INFO

Title: 000225051
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134923
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14N4O4
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: -946.372181949 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5511 -0.1537 -0.0421 3.5547

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3041 -114.3450 -108.7893 -6.3084 1.8242 1.4231

JOB |

Energies

Energy Value Units
SCF Done: -946.372175346 Eh
Zero-point correction 0.252839 Eh
Thermal correction to Energy 0.272011 Eh
Thermal correction to Enthalpy 0.272955 Eh
Thermal correction to Gibbs Free Energy 0.202845 Eh
Sum of electronic and zero-point Energies -946.119336 Eh
Sum of electronic and thermal Energies -946.100164 Eh
Sum of electronic and thermal Enthalpies -946.099220 Eh
Sum of electronic and thermal Free Energies -946.169330 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5522 0.1268 0.0034 3.5545

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6899 -115.6939 -108.4352 6.8210 0.0925 -0.0083

Report data Creative Commons License
This HTML file Creative Commons License