GENERAL INFO

Title: 000160542
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102053
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 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: -300.069125418 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2555 4.0668 -0.0077 4.0749

Quadrupole moment

XX YY ZZ XY XZ YZ
-15.9693 -33.2878 -28.2290 -0.2132 0.0398 0.0370

JOB |

Energies

Energy Value Units
SCF Done: -300.069129128 Eh
Zero-point correction 0.064740 Eh
Thermal correction to Energy 0.069936 Eh
Thermal correction to Enthalpy 0.070880 Eh
Thermal correction to Gibbs Free Energy 0.036609 Eh
Sum of electronic and zero-point Energies -300.004389 Eh
Sum of electronic and thermal Energies -299.999194 Eh
Sum of electronic and thermal Enthalpies -299.998249 Eh
Sum of electronic and thermal Free Energies -300.032520 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1274 -4.0728 0.0239 4.0749

Quadrupole moment

XX YY ZZ XY XZ YZ
-15.9703 -33.6321 -28.2294 -0.3702 -0.0504 0.0623

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