GENERAL INFO

Title: 000178244
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104718
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 7 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: -1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -416.084287768 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7021 7.7817 0.6626 8.6429

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1824 -59.5808 -50.3358 0.7083 2.0596 -1.1995

JOB |

Energies

Energy Value Units
SCF Done: -416.084282589 Eh
Zero-point correction 0.110592 Eh
Thermal correction to Energy 0.119799 Eh
Thermal correction to Enthalpy 0.120743 Eh
Thermal correction to Gibbs Free Energy 0.075422 Eh
Sum of electronic and zero-point Energies -415.973691 Eh
Sum of electronic and thermal Energies -415.964484 Eh
Sum of electronic and thermal Enthalpies -415.963540 Eh
Sum of electronic and thermal Free Energies -416.008861 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6313 8.3025 -0.0057 9.0619

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7453 -60.8374 -50.0605 0.7267 0.0546 -0.0062

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