GENERAL INFO

Title: 000096221
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64468
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 5 N 3 O 1
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: -356.334545404 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9642 1.7136 -0.2816 7.1775

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.1984 -32.8807 -43.3753 4.9731 -0.8880 -0.0616

JOB |

Energies

Energy Value Units
SCF Done: -356.334547466 Eh
Zero-point correction 0.090336 Eh
Thermal correction to Energy 0.096616 Eh
Thermal correction to Enthalpy 0.097561 Eh
Thermal correction to Gibbs Free Energy 0.060652 Eh
Sum of electronic and zero-point Energies -356.244211 Eh
Sum of electronic and thermal Energies -356.237931 Eh
Sum of electronic and thermal Enthalpies -356.236987 Eh
Sum of electronic and thermal Free Energies -356.273896 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.9400 1.8039 -0.3137 7.1775

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.8729 -33.2152 -43.3424 5.5233 -0.8140 -0.3588

Report data Creative Commons License
This HTML file Creative Commons License