GENERAL INFO

Title: 000138690
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71892
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: -433.694310188 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0133 6.4589 -0.0011 7.6042

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.7536 -54.5648 -54.9884 11.8903 -0.0015 0.0019

JOB |

Energies

Energy Value Units
SCF Done: -433.694304618 Eh
Zero-point correction 0.123685 Eh
Thermal correction to Energy 0.131994 Eh
Thermal correction to Enthalpy 0.132939 Eh
Thermal correction to Gibbs Free Energy 0.090897 Eh
Sum of electronic and zero-point Energies -433.570620 Eh
Sum of electronic and thermal Energies -433.562310 Eh
Sum of electronic and thermal Enthalpies -433.561366 Eh
Sum of electronic and thermal Free Energies -433.603408 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9535 -7.0073 -0.0011 7.6043

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.5794 -58.6908 -54.9880 9.8901 0.0015 -0.0028

Report data Creative Commons License
This HTML file Creative Commons License