GENERAL INFO

Title: 000139502
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74367
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 6 N 4 O 1
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: -411.598098480 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0080 0.0336 0.0003 0.0346

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.9265 -61.0708 -45.6878 -0.4196 -0.0002 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -411.598099186 Eh
Zero-point correction 0.104232 Eh
Thermal correction to Energy 0.112203 Eh
Thermal correction to Enthalpy 0.113148 Eh
Thermal correction to Gibbs Free Energy 0.071509 Eh
Sum of electronic and zero-point Energies -411.493867 Eh
Sum of electronic and thermal Energies -411.485896 Eh
Sum of electronic and thermal Enthalpies -411.484952 Eh
Sum of electronic and thermal Free Energies -411.526590 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0085 0.0335 0.0003 0.0346

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.9203 -61.0795 -45.6878 -0.0188 -0.0002 0.0006

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