GENERAL INFO

Title: 000008036
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5612
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 8 N 2 O 2
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: -416.709372183 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0004 -3.3849 3.3849

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.0796 -47.6019 -50.4002 -18.8548 -0.0023 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -416.709380792 Eh
Zero-point correction 0.127865 Eh
Thermal correction to Energy 0.136811 Eh
Thermal correction to Enthalpy 0.137755 Eh
Thermal correction to Gibbs Free Energy 0.092791 Eh
Sum of electronic and zero-point Energies -416.581515 Eh
Sum of electronic and thermal Energies -416.572570 Eh
Sum of electronic and thermal Enthalpies -416.571626 Eh
Sum of electronic and thermal Free Energies -416.616590 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0004 3.3849 3.3849

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.2249 -50.4564 -49.2245 17.7327 0.0023 0.0000

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