GENERAL INFO

Title: 000105035
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86906
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 H 3 N 3 O 2
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: -354.139255389 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4363 5.4550 -0.0002 6.4471

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.5170 -32.7601 -34.5226 5.7353 0.0011 -0.0026

JOB |

Energies

Energy Value Units
SCF Done: -354.139258225 Eh
Zero-point correction 0.057461 Eh
Thermal correction to Energy 0.063814 Eh
Thermal correction to Enthalpy 0.064758 Eh
Thermal correction to Gibbs Free Energy 0.027090 Eh
Sum of electronic and zero-point Energies -354.081797 Eh
Sum of electronic and thermal Energies -354.075444 Eh
Sum of electronic and thermal Enthalpies -354.074500 Eh
Sum of electronic and thermal Free Energies -354.112169 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5652 -5.3717 0.0002 6.4471

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.5587 -33.7442 -34.5227 -5.3208 -0.0010 -0.0027

Report data Creative Commons License
This HTML file Creative Commons License