GENERAL INFO

Title: 000193211
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116149
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 4 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: -376.075948091 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3759 1.1724 -1.9128 5.8253

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.5899 -33.7506 -40.9908 4.0321 5.1259 1.8507

JOB |

Energies

Energy Value Units
SCF Done: -376.075945304 Eh
Zero-point correction 0.074708 Eh
Thermal correction to Energy 0.080969 Eh
Thermal correction to Enthalpy 0.081913 Eh
Thermal correction to Gibbs Free Energy 0.044760 Eh
Sum of electronic and zero-point Energies -376.001237 Eh
Sum of electronic and thermal Energies -375.994977 Eh
Sum of electronic and thermal Enthalpies -375.994032 Eh
Sum of electronic and thermal Free Energies -376.031186 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4119 1.2769 1.7363 5.8253

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.3195 -33.8842 -41.5020 -4.4754 5.1106 -1.4547

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