GENERAL INFO

Title: 000166769
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103537
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 6 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: -452.532639211 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6944 -6.5964 0.9697 6.7033

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.1887 -52.5984 -44.7528 -1.6733 -2.7326 -3.5344

JOB |

Energies

Energy Value Units
SCF Done: -452.532632646 Eh
Zero-point correction 0.100981 Eh
Thermal correction to Energy 0.109919 Eh
Thermal correction to Enthalpy 0.110863 Eh
Thermal correction to Gibbs Free Energy 0.067100 Eh
Sum of electronic and zero-point Energies -452.431652 Eh
Sum of electronic and thermal Energies -452.422714 Eh
Sum of electronic and thermal Enthalpies -452.421769 Eh
Sum of electronic and thermal Free Energies -452.465533 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4600 -6.6430 0.7700 6.7033

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.5426 -52.9666 -44.8625 -2.1912 -3.1998 -3.0934

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