GENERAL INFO

Title: 000285124
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178276
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C3H5N5O
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: -465.679188354 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7982 -0.4493 1.8217 2.0390

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1947 -54.8232 -50.7665 -11.7563 13.2660 1.7858

JOB |

Energies

Energy Value Units
SCF Done: -465.679180582 Eh
Zero-point correction 0.098922 Eh
Thermal correction to Energy 0.106707 Eh
Thermal correction to Enthalpy 0.107651 Eh
Thermal correction to Gibbs Free Energy 0.065430 Eh
Sum of electronic and zero-point Energies -465.580259 Eh
Sum of electronic and thermal Energies -465.572474 Eh
Sum of electronic and thermal Enthalpies -465.571530 Eh
Sum of electronic and thermal Free Energies -465.613751 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2793 -1.3011 0.9099 2.0390

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3466 -45.5116 -51.3439 -11.7777 -0.0603 -2.5474

Report data Creative Commons License
This HTML file Creative Commons License