GENERAL INFO

Title: 000089023
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56064
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: -376.189496795 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7081 -3.3049 -0.0031 5.7522

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.8296 -41.1925 -39.6158 -3.6406 -0.0167 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -376.189496389 Eh
Zero-point correction 0.075142 Eh
Thermal correction to Energy 0.082693 Eh
Thermal correction to Enthalpy 0.083637 Eh
Thermal correction to Gibbs Free Energy 0.042799 Eh
Sum of electronic and zero-point Energies -376.114355 Eh
Sum of electronic and thermal Energies -376.106804 Eh
Sum of electronic and thermal Enthalpies -376.105860 Eh
Sum of electronic and thermal Free Energies -376.146698 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7360 -3.2648 -0.0012 5.7522

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.6053 -41.1633 -39.6157 -4.2405 -0.0172 0.0005

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