GENERAL INFO

Title: 000170501
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102369
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 6 N 2 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: -378.376033020 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2216 -3.5729 0.0017 7.1745

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.3617 -40.9419 -47.6543 5.0484 -0.0042 0.0010

JOB |

Energies

Energy Value Units
SCF Done: -378.376029684 Eh
Zero-point correction 0.106479 Eh
Thermal correction to Energy 0.113546 Eh
Thermal correction to Enthalpy 0.114490 Eh
Thermal correction to Gibbs Free Energy 0.074957 Eh
Sum of electronic and zero-point Energies -378.269551 Eh
Sum of electronic and thermal Energies -378.262484 Eh
Sum of electronic and thermal Enthalpies -378.261539 Eh
Sum of electronic and thermal Free Energies -378.301072 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0945 3.7856 0.0017 7.1745

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.7063 -41.5657 -47.6544 5.9625 0.0045 -0.0013

Report data Creative Commons License
This HTML file Creative Commons License