GENERAL INFO

Title: 000181497
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106122
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: -415.465069128 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0021 0.0021

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.7689 -62.1081 -45.5661 0.0062 -0.0007 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -415.465070105 Eh
Zero-point correction 0.102624 Eh
Thermal correction to Energy 0.110922 Eh
Thermal correction to Enthalpy 0.111866 Eh
Thermal correction to Gibbs Free Energy 0.068505 Eh
Sum of electronic and zero-point Energies -415.362446 Eh
Sum of electronic and thermal Energies -415.354148 Eh
Sum of electronic and thermal Enthalpies -415.353204 Eh
Sum of electronic and thermal Free Energies -415.396565 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0021 0.0021

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.7739 -62.1031 -45.5662 -0.3749 -0.0007 0.0003

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