GENERAL INFO

Title: 000059886
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37451
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: -491.786710551 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3294 -1.3230 0.0727 3.5834

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.5798 -57.7164 -53.2321 -16.6916 0.6152 0.2699

JOB |

Energies

Energy Value Units
SCF Done: -491.786712438 Eh
Zero-point correction 0.129088 Eh
Thermal correction to Energy 0.139929 Eh
Thermal correction to Enthalpy 0.140873 Eh
Thermal correction to Gibbs Free Energy 0.091107 Eh
Sum of electronic and zero-point Energies -491.657625 Eh
Sum of electronic and thermal Energies -491.646783 Eh
Sum of electronic and thermal Enthalpies -491.645839 Eh
Sum of electronic and thermal Free Energies -491.695605 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3008 1.3946 -0.0144 3.5834

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.9800 -58.3979 -53.2175 16.3133 -0.0034 0.0111

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