GENERAL INFO

Title: 000065040
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38708
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 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: -433.674881308 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4636 -3.9855 -0.0064 9.3550

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5216 -41.5581 -54.9122 -0.0823 -0.0295 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -433.674848287 Eh
Zero-point correction 0.122839 Eh
Thermal correction to Energy 0.130683 Eh
Thermal correction to Enthalpy 0.131627 Eh
Thermal correction to Gibbs Free Energy 0.090621 Eh
Sum of electronic and zero-point Energies -433.552010 Eh
Sum of electronic and thermal Energies -433.544165 Eh
Sum of electronic and thermal Enthalpies -433.543221 Eh
Sum of electronic and thermal Free Energies -433.584227 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2409 4.4280 -0.0068 9.3552

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7799 -42.0780 -54.9117 -1.9663 0.0308 0.0002

Report data Creative Commons License
This HTML file Creative Commons License