GENERAL INFO

Title: 000025398
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17548
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: -415.455649325 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2658 2.7343 -0.0028 3.0131

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.7740 -43.5000 -49.4081 -1.7090 0.0216 -0.0016

JOB |

Energies

Energy Value Units
SCF Done: -415.455648917 Eh
Zero-point correction 0.103204 Eh
Thermal correction to Energy 0.110957 Eh
Thermal correction to Enthalpy 0.111901 Eh
Thermal correction to Gibbs Free Energy 0.070759 Eh
Sum of electronic and zero-point Energies -415.352444 Eh
Sum of electronic and thermal Energies -415.344692 Eh
Sum of electronic and thermal Enthalpies -415.343748 Eh
Sum of electronic and thermal Free Energies -415.384890 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2980 2.7191 -0.0028 3.0131

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.8856 -43.7069 -49.4081 -1.7688 0.0220 -0.0012

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