GENERAL INFO

Title: 000141447
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73351
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 6 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: -415.418532343 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9177 -0.9520 -0.0002 5.0090

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.4345 -54.0326 -42.3071 2.3889 -0.0058 0.0211

JOB |

Energies

Energy Value Units
SCF Done: -415.418530078 Eh
Zero-point correction 0.101490 Eh
Thermal correction to Energy 0.109335 Eh
Thermal correction to Enthalpy 0.110279 Eh
Thermal correction to Gibbs Free Energy 0.069588 Eh
Sum of electronic and zero-point Energies -415.317040 Eh
Sum of electronic and thermal Energies -415.309195 Eh
Sum of electronic and thermal Enthalpies -415.308251 Eh
Sum of electronic and thermal Free Energies -415.348943 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9277 -0.8988 0.0010 5.0090

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.1763 -54.1621 -42.3070 2.0627 0.0017 0.0038

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