GENERAL INFO

Title: 000083348
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55457
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 10 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: -568.148074886 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2962 -2.3929 -2.1956 3.4967

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8350 -60.3460 -62.0416 -5.3113 -3.4514 -2.1429

JOB |

Energies

Energy Value Units
SCF Done: -568.148089228 Eh
Zero-point correction 0.158812 Eh
Thermal correction to Energy 0.170321 Eh
Thermal correction to Enthalpy 0.171265 Eh
Thermal correction to Gibbs Free Energy 0.120203 Eh
Sum of electronic and zero-point Energies -567.989278 Eh
Sum of electronic and thermal Energies -567.977768 Eh
Sum of electronic and thermal Enthalpies -567.976824 Eh
Sum of electronic and thermal Free Energies -568.027886 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2628 -3.3425 0.9927 3.4967

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.8122 -58.8621 -59.9002 2.6347 -1.7094 1.1743

Report data Creative Commons License
This HTML file Creative Commons License