GENERAL INFO

Title: 000027932
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18196
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 8 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: -341.479257252 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2027 2.1478 -0.0003 4.7198

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.8580 -38.4888 -42.6182 -0.4656 0.0024 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -341.479262679 Eh
Zero-point correction 0.120502 Eh
Thermal correction to Energy 0.128492 Eh
Thermal correction to Enthalpy 0.129437 Eh
Thermal correction to Gibbs Free Energy 0.088559 Eh
Sum of electronic and zero-point Energies -341.358761 Eh
Sum of electronic and thermal Energies -341.350770 Eh
Sum of electronic and thermal Enthalpies -341.349826 Eh
Sum of electronic and thermal Free Energies -341.390704 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1516 2.2453 -0.0003 4.7198

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.2732 -38.7620 -42.6181 -1.0766 0.0024 -0.0003

Report data Creative Commons License
This HTML file Creative Commons License