GENERAL INFO

Title: 000026001
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17219
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 6 N 2 O 3
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: -414.371609371 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5970 -0.2201 -0.2588 4.6096

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.5725 -45.7132 -37.1400 -0.5678 -0.0256 0.4985

JOB |

Energies

Energy Value Units
SCF Done: -414.371619473 Eh
Zero-point correction 0.095292 Eh
Thermal correction to Energy 0.103954 Eh
Thermal correction to Enthalpy 0.104898 Eh
Thermal correction to Gibbs Free Energy 0.061314 Eh
Sum of electronic and zero-point Energies -414.276327 Eh
Sum of electronic and thermal Energies -414.267665 Eh
Sum of electronic and thermal Enthalpies -414.266721 Eh
Sum of electronic and thermal Free Energies -414.310305 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6006 0.2868 0.0029 4.6095

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.2066 -45.7562 -37.1094 -0.4277 0.0060 0.0359

Report data Creative Commons License
This HTML file Creative Commons License