GENERAL INFO

Title: 000161458
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101665
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 9 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: -622.131941230 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3902 -0.4224 1.9232 2.4104

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4763 -61.0816 -61.1887 5.3020 -4.3879 6.7312

JOB |

Energies

Energy Value Units
SCF Done: -622.131955094 Eh
Zero-point correction 0.148366 Eh
Thermal correction to Energy 0.160601 Eh
Thermal correction to Enthalpy 0.161545 Eh
Thermal correction to Gibbs Free Energy 0.107846 Eh
Sum of electronic and zero-point Energies -621.983589 Eh
Sum of electronic and thermal Energies -621.971354 Eh
Sum of electronic and thermal Enthalpies -621.970410 Eh
Sum of electronic and thermal Free Energies -622.024109 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3706 0.3496 1.9518 2.4105

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4761 -61.3072 -62.7666 8.5264 3.7666 -7.3454

Report data Creative Commons License
This HTML file Creative Commons License