GENERAL INFO

Title: 000092263
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60119
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 7 N 3 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: -545.856988253 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2113 -2.6399 0.0085 2.9045

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5002 -63.5494 -56.0119 18.8616 -0.0132 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -545.857012898 Eh
Zero-point correction 0.122065 Eh
Thermal correction to Energy 0.133144 Eh
Thermal correction to Enthalpy 0.134089 Eh
Thermal correction to Gibbs Free Energy 0.083924 Eh
Sum of electronic and zero-point Energies -545.734948 Eh
Sum of electronic and thermal Energies -545.723868 Eh
Sum of electronic and thermal Enthalpies -545.722924 Eh
Sum of electronic and thermal Free Energies -545.773089 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0145 -2.7215 0.0074 2.9045

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.7243 -66.2945 -56.0119 18.5497 -0.0060 -0.0073

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