GENERAL INFO

Title: 000144650
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77039
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 1 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: -350.036329905 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0461 -2.4855 0.0002 4.7485

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.5926 -42.8448 -38.1792 -6.8871 0.0001 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -350.036327277 Eh
Zero-point correction 0.043208 Eh
Thermal correction to Energy 0.048374 Eh
Thermal correction to Enthalpy 0.049318 Eh
Thermal correction to Gibbs Free Energy 0.014093 Eh
Sum of electronic and zero-point Energies -349.993120 Eh
Sum of electronic and thermal Energies -349.987954 Eh
Sum of electronic and thermal Enthalpies -349.987010 Eh
Sum of electronic and thermal Free Energies -350.022235 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1287 -2.3457 0.0002 4.7485

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.8472 -43.4082 -38.1792 -6.5398 -0.0001 0.0007

Report data Creative Commons License
This HTML file Creative Commons License