GENERAL INFO

Title: 000142588
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76271
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 5 N 5 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: -540.752624737 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0621 1.8457 0.0014 4.4618

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.3467 -57.6720 -57.0353 9.8783 0.0048 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -540.752628670 Eh
Zero-point correction 0.101742 Eh
Thermal correction to Energy 0.110979 Eh
Thermal correction to Enthalpy 0.111924 Eh
Thermal correction to Gibbs Free Energy 0.067405 Eh
Sum of electronic and zero-point Energies -540.650886 Eh
Sum of electronic and thermal Energies -540.641649 Eh
Sum of electronic and thermal Enthalpies -540.640705 Eh
Sum of electronic and thermal Free Energies -540.685224 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9389 2.0955 0.0014 4.4617

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.9663 -58.8948 -57.0353 9.4362 0.0047 -0.0003

Report data Creative Commons License
This HTML file Creative Commons License