GENERAL INFO

Title: 000068956
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42935
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 6 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: -377.444168501 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6701 7.6173 -0.0026 7.6467

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.1103 -41.9945 -42.0014 2.3477 0.0932 0.0072

JOB |

Energies

Energy Value Units
SCF Done: -377.444168239 Eh
Zero-point correction 0.098128 Eh
Thermal correction to Energy 0.105424 Eh
Thermal correction to Enthalpy 0.106368 Eh
Thermal correction to Gibbs Free Energy 0.065840 Eh
Sum of electronic and zero-point Energies -377.346040 Eh
Sum of electronic and thermal Energies -377.338744 Eh
Sum of electronic and thermal Enthalpies -377.337800 Eh
Sum of electronic and thermal Free Energies -377.378329 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6349 -7.6203 0.0073 7.6467

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.1404 -43.1090 -42.0013 -2.2936 -0.1004 0.0110

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