GENERAL INFO

Title: 000000908
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1253
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: -377.407914730 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7234 0.6397 -0.6767 1.1791

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.8552 -42.7899 -43.3411 -2.4930 0.7876 0.9409

JOB |

Energies

Energy Value Units
SCF Done: -377.407910587 Eh
Zero-point correction 0.097858 Eh
Thermal correction to Energy 0.105770 Eh
Thermal correction to Enthalpy 0.106714 Eh
Thermal correction to Gibbs Free Energy 0.064692 Eh
Sum of electronic and zero-point Energies -377.310052 Eh
Sum of electronic and thermal Energies -377.302141 Eh
Sum of electronic and thermal Enthalpies -377.301196 Eh
Sum of electronic and thermal Free Energies -377.343219 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7204 0.9330 0.0260 1.1791

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.9694 -43.8579 -42.2085 -2.2304 -0.0233 0.0415

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