GENERAL INFO

Title: 000179219
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110228
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: -414.933854768 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7244 6.3040 0.0007 7.3220

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3704 -58.6896 -47.8582 4.8169 0.0196 -0.0038

JOB |

Energies

Energy Value Units
SCF Done: -414.933856373 Eh
Zero-point correction 0.091115 Eh
Thermal correction to Energy 0.097891 Eh
Thermal correction to Enthalpy 0.098835 Eh
Thermal correction to Gibbs Free Energy 0.059445 Eh
Sum of electronic and zero-point Energies -414.842741 Eh
Sum of electronic and thermal Energies -414.835966 Eh
Sum of electronic and thermal Enthalpies -414.835021 Eh
Sum of electronic and thermal Free Energies -414.874412 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2692 -6.5778 -0.0005 7.8418

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6094 -60.0914 -47.8583 4.5364 -0.0116 -0.0008

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