GENERAL INFO

Title: 000124821
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90566
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 8 N 2 O 3
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: -491.702841756 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0392 -3.5912 -3.0443 5.1306

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.0473 -61.0340 -51.4561 -1.8306 -2.4364 3.0337

JOB |

Energies

Energy Value Units
SCF Done: -491.702831535 Eh
Zero-point correction 0.127662 Eh
Thermal correction to Energy 0.137978 Eh
Thermal correction to Enthalpy 0.138922 Eh
Thermal correction to Gibbs Free Energy 0.090988 Eh
Sum of electronic and zero-point Energies -491.575170 Eh
Sum of electronic and thermal Energies -491.564854 Eh
Sum of electronic and thermal Enthalpies -491.563910 Eh
Sum of electronic and thermal Free Energies -491.611843 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9653 3.7824 3.3290 5.1304

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.3311 -59.7692 -51.8439 3.4974 2.3007 2.3211

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