GENERAL INFO

Title: 000001232
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1019
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: -416.614578099 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4639 3.0530 -0.9196 3.5085

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.8012 -47.5962 -48.6895 -0.9672 2.5111 -1.8366

JOB |

Energies

Energy Value Units
SCF Done: -416.614569177 Eh
Zero-point correction 0.127550 Eh
Thermal correction to Energy 0.135849 Eh
Thermal correction to Enthalpy 0.136793 Eh
Thermal correction to Gibbs Free Energy 0.094960 Eh
Sum of electronic and zero-point Energies -416.487019 Eh
Sum of electronic and thermal Energies -416.478720 Eh
Sum of electronic and thermal Enthalpies -416.477776 Eh
Sum of electronic and thermal Free Energies -416.519609 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5172 2.9135 1.2328 3.5086

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.9271 -48.4907 -48.4220 0.4934 2.6602 1.3791

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