GENERAL INFO

Title: 000151203
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94541
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 H 7 N 5
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: -315.603967590 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4429 -2.3549 0.2295 2.4072

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.8932 -35.4729 -37.5660 0.3707 -2.7491 -1.0571

JOB |

Energies

Energy Value Units
SCF Done: -315.603972260 Eh
Zero-point correction 0.106425 Eh
Thermal correction to Energy 0.113495 Eh
Thermal correction to Enthalpy 0.114439 Eh
Thermal correction to Gibbs Free Energy 0.076317 Eh
Sum of electronic and zero-point Energies -315.497548 Eh
Sum of electronic and thermal Energies -315.490477 Eh
Sum of electronic and thermal Enthalpies -315.489533 Eh
Sum of electronic and thermal Free Energies -315.527655 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3534 -2.3797 0.0768 2.4071

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.0015 -36.0425 -37.6313 0.7367 -2.8055 -1.2590

Report data Creative Commons License
This HTML file Creative Commons License