GENERAL INFO

Title: 000222877
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132281
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C2H4N2O3
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: -413.291514662 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3536 -1.0420 0.1270 1.1077

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.5404 -50.1897 -37.8689 1.0138 -0.3326 -0.1120

JOB |

Energies

Energy Value Units
SCF Done: -413.291507206 Eh
Zero-point correction 0.074668 Eh
Thermal correction to Energy 0.081466 Eh
Thermal correction to Enthalpy 0.082410 Eh
Thermal correction to Gibbs Free Energy 0.043311 Eh
Sum of electronic and zero-point Energies -413.216840 Eh
Sum of electronic and thermal Energies -413.210041 Eh
Sum of electronic and thermal Enthalpies -413.209097 Eh
Sum of electronic and thermal Free Energies -413.248196 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2499 -1.0730 0.1141 1.1076

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.4982 -50.4386 -37.8711 -1.0773 -0.3479 -0.2172

Report data Creative Commons License
This HTML file Creative Commons License