GENERAL INFO

Title: 000207568
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123487
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 4 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: -451.338392086 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6370 1.7686 1.0358 2.1463

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.2905 -41.2264 -46.2516 6.9454 4.6098 0.5408

JOB |

Energies

Energy Value Units
SCF Done: -451.338395248 Eh
Zero-point correction 0.080939 Eh
Thermal correction to Energy 0.088117 Eh
Thermal correction to Enthalpy 0.089061 Eh
Thermal correction to Gibbs Free Energy 0.049476 Eh
Sum of electronic and zero-point Energies -451.257456 Eh
Sum of electronic and thermal Energies -451.250278 Eh
Sum of electronic and thermal Enthalpies -451.249334 Eh
Sum of electronic and thermal Free Energies -451.288919 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5904 -1.6906 -1.1830 2.1462

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.4971 -42.4617 -44.7604 -7.5846 -3.3930 1.5890

Report data Creative Commons License
This HTML file Creative Commons License