GENERAL INFO

Title: 000155604
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95951
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 5 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: -431.439895964 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6467 -0.4909 -0.0052 2.6919

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.8583 -51.8255 -44.3645 -2.2075 -0.0742 -0.2315

JOB |

Energies

Energy Value Units
SCF Done: -431.439897138 Eh
Zero-point correction 0.090542 Eh
Thermal correction to Energy 0.099021 Eh
Thermal correction to Enthalpy 0.099965 Eh
Thermal correction to Gibbs Free Energy 0.055713 Eh
Sum of electronic and zero-point Energies -431.349355 Eh
Sum of electronic and thermal Energies -431.340876 Eh
Sum of electronic and thermal Enthalpies -431.339932 Eh
Sum of electronic and thermal Free Energies -431.384184 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6412 -0.5196 -0.0011 2.6919

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.5748 -51.8056 -44.3574 2.0992 0.0109 0.0081

Report data Creative Commons License
This HTML file Creative Commons License