GENERAL INFO

Title: 000072482
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45856
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 5 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: -414.835026164 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3886 -3.9761 0.0025 4.6384

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5268 -53.8188 -51.0757 1.2522 0.0029 0.0046

JOB |

Energies

Energy Value Units
SCF Done: -414.835027161 Eh
Zero-point correction 0.090402 Eh
Thermal correction to Energy 0.098132 Eh
Thermal correction to Enthalpy 0.099076 Eh
Thermal correction to Gibbs Free Energy 0.057300 Eh
Sum of electronic and zero-point Energies -414.744625 Eh
Sum of electronic and thermal Energies -414.736896 Eh
Sum of electronic and thermal Enthalpies -414.735951 Eh
Sum of electronic and thermal Free Energies -414.777727 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4726 3.8878 0.0026 4.6075

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4718 -53.8139 -51.0757 1.7430 -0.0030 -0.0046

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