GENERAL INFO

Title: 000087884
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56863
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: -415.354628857 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7135 4.3830 0.0133 4.4407

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6809 -47.5871 -42.2120 1.3025 -0.0959 -0.0271

JOB |

Energies

Energy Value Units
SCF Done: -415.354648423 Eh
Zero-point correction 0.100950 Eh
Thermal correction to Energy 0.109685 Eh
Thermal correction to Enthalpy 0.110629 Eh
Thermal correction to Gibbs Free Energy 0.067348 Eh
Sum of electronic and zero-point Energies -415.253698 Eh
Sum of electronic and thermal Energies -415.244963 Eh
Sum of electronic and thermal Enthalpies -415.244019 Eh
Sum of electronic and thermal Free Energies -415.287300 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3144 4.4294 0.0059 4.4406

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4002 -48.5321 -42.2114 -2.9092 -0.0053 -0.0011

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