GENERAL INFO

Title: 000004266
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1410
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: -415.406806597 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1744 1.0468 -0.7918 3.4351

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9707 -40.1617 -45.0492 4.3883 -4.6432 -1.2416

JOB |

Energies

Energy Value Units
SCF Done: -415.406830778 Eh
Zero-point correction 0.104312 Eh
Thermal correction to Energy 0.112296 Eh
Thermal correction to Enthalpy 0.113240 Eh
Thermal correction to Gibbs Free Energy 0.071554 Eh
Sum of electronic and zero-point Energies -415.302519 Eh
Sum of electronic and thermal Energies -415.294535 Eh
Sum of electronic and thermal Enthalpies -415.293590 Eh
Sum of electronic and thermal Free Energies -415.335277 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1566 1.2736 -0.4625 3.4351

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1151 -40.1933 -45.1719 5.9985 -3.0643 -0.1057

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