GENERAL INFO

Title: 000060167
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37323
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: -491.776987260 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2825 6.5046 0.5723 6.6545

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.9896 -58.6787 -51.3532 -2.2413 -2.8462 4.5551

JOB |

Energies

Energy Value Units
SCF Done: -491.776993234 Eh
Zero-point correction 0.128410 Eh
Thermal correction to Energy 0.139038 Eh
Thermal correction to Enthalpy 0.139982 Eh
Thermal correction to Gibbs Free Energy 0.091961 Eh
Sum of electronic and zero-point Energies -491.648583 Eh
Sum of electronic and thermal Energies -491.637955 Eh
Sum of electronic and thermal Enthalpies -491.637011 Eh
Sum of electronic and thermal Free Energies -491.685032 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0711 -6.5203 -0.7881 6.6545

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.9951 -59.5981 -51.1401 1.8298 3.2681 3.5530

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