GENERAL INFO

Title: 000076762
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48534
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: -415.312145397 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2692 1.3207 0.0381 5.4323

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.3459 -40.4078 -48.3108 -2.9669 -3.4168 2.1975

JOB |

Energies

Energy Value Units
SCF Done: -415.312167458 Eh
Zero-point correction 0.102348 Eh
Thermal correction to Energy 0.109713 Eh
Thermal correction to Enthalpy 0.110657 Eh
Thermal correction to Gibbs Free Energy 0.069873 Eh
Sum of electronic and zero-point Energies -415.209820 Eh
Sum of electronic and thermal Energies -415.202455 Eh
Sum of electronic and thermal Enthalpies -415.201511 Eh
Sum of electronic and thermal Free Energies -415.242295 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3177 1.0075 -0.4689 5.4326

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.4586 -39.8928 -47.9150 -2.0489 -2.7955 2.3455

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