GENERAL INFO

Title: 000167875
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103237
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 8 N 2 O 8
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: -867.280338251 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9763 -3.3733 1.5576 3.8417

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2243 -75.4500 -82.7905 -6.6488 -0.8227 1.7213

JOB |

Energies

Energy Value Units
SCF Done: -867.280342405 Eh
Zero-point correction 0.147368 Eh
Thermal correction to Energy 0.162765 Eh
Thermal correction to Enthalpy 0.163709 Eh
Thermal correction to Gibbs Free Energy 0.101590 Eh
Sum of electronic and zero-point Energies -867.132975 Eh
Sum of electronic and thermal Energies -867.117577 Eh
Sum of electronic and thermal Enthalpies -867.116633 Eh
Sum of electronic and thermal Free Energies -867.178753 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0341 3.3480 1.5748 3.8417

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8246 -75.6790 -82.8071 -7.4136 0.8024 -1.6429

Report data Creative Commons License
This HTML file Creative Commons License