GENERAL INFO

Title: 000012213
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6552
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 11 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: -436.038473441 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1982 5.9382 -1.6779 6.2860

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.7103 -54.2357 -56.7082 10.8341 -4.1541 -0.0532

JOB |

Energies

Energy Value Units
SCF Done: -436.038478040 Eh
Zero-point correction 0.164790 Eh
Thermal correction to Energy 0.176031 Eh
Thermal correction to Enthalpy 0.176975 Eh
Thermal correction to Gibbs Free Energy 0.126729 Eh
Sum of electronic and zero-point Energies -435.873688 Eh
Sum of electronic and thermal Energies -435.862447 Eh
Sum of electronic and thermal Enthalpies -435.861503 Eh
Sum of electronic and thermal Free Energies -435.911749 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0410 6.1490 0.7865 6.2859

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.2673 -55.6265 -56.4396 -11.1422 -3.0352 0.0918

Report data Creative Commons License
This HTML file Creative Commons License