GENERAL INFO

Title: 000081542
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49893
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 7 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: -357.553187263 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5926 0.0001 1.2604 5.7328

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.8587 -31.0744 -44.6524 -0.0002 0.0838 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -357.553196530 Eh
Zero-point correction 0.113822 Eh
Thermal correction to Energy 0.120543 Eh
Thermal correction to Enthalpy 0.121488 Eh
Thermal correction to Gibbs Free Energy 0.083235 Eh
Sum of electronic and zero-point Energies -357.439375 Eh
Sum of electronic and thermal Energies -357.432653 Eh
Sum of electronic and thermal Enthalpies -357.431709 Eh
Sum of electronic and thermal Free Energies -357.469961 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6486 0.0000 0.9784 5.7327

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.4541 -31.0745 -44.7326 -0.0001 -0.0497 -0.0002

Report data Creative Commons License
This HTML file Creative Commons License