GENERAL INFO

Title: 000248522
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150507
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C3H4N2O2
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: -376.175461568 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7385 4.6742 -0.0040 7.4012

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.3616 -40.6744 -39.8653 -4.1802 -0.0027 0.0026

JOB |

Energies

Energy Value Units
SCF Done: -376.175467324 Eh
Zero-point correction 0.075898 Eh
Thermal correction to Energy 0.082285 Eh
Thermal correction to Enthalpy 0.083229 Eh
Thermal correction to Gibbs Free Energy 0.045854 Eh
Sum of electronic and zero-point Energies -376.099569 Eh
Sum of electronic and thermal Energies -376.093182 Eh
Sum of electronic and thermal Enthalpies -376.092238 Eh
Sum of electronic and thermal Free Energies -376.129614 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8938 -4.4766 -0.0013 7.4012

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.7570 -41.3260 -39.8652 -3.6255 0.0055 -0.0010

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