GENERAL INFO

Title: 000090033
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57623
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 8 N 2 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: -566.967192307 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0057 0.0096 -0.0113 0.0159

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.3344 -52.2317 -62.4866 2.2825 9.1133 -5.2361

JOB |

Energies

Energy Value Units
SCF Done: -566.967189562 Eh
Zero-point correction 0.134864 Eh
Thermal correction to Energy 0.146268 Eh
Thermal correction to Enthalpy 0.147212 Eh
Thermal correction to Gibbs Free Energy 0.096580 Eh
Sum of electronic and zero-point Energies -566.832325 Eh
Sum of electronic and thermal Energies -566.820922 Eh
Sum of electronic and thermal Enthalpies -566.819977 Eh
Sum of electronic and thermal Free Energies -566.870609 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0065 0.0108 -0.0097 0.0159

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.8621 -50.9224 -64.2696 0.7623 8.8082 -4.0930

Report data Creative Commons License
This HTML file Creative Commons License