GENERAL INFO

Title: 000129566
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67095
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: -341.430264469 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7229 0.3800 1.1350 1.3983

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.7702 -40.3661 -43.4208 -1.2375 -0.3863 0.3429

JOB |

Energies

Energy Value Units
SCF Done: -341.430261853 Eh
Zero-point correction 0.123617 Eh
Thermal correction to Energy 0.130253 Eh
Thermal correction to Enthalpy 0.131197 Eh
Thermal correction to Gibbs Free Energy 0.093535 Eh
Sum of electronic and zero-point Energies -341.306645 Eh
Sum of electronic and thermal Energies -341.300009 Eh
Sum of electronic and thermal Enthalpies -341.299065 Eh
Sum of electronic and thermal Free Energies -341.336727 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7283 0.3723 1.1340 1.3983

Quadrupole moment

XX YY ZZ XY XZ YZ
-34.7152 -40.3584 -43.5060 -1.1942 -0.3789 0.3797

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