GENERAL INFO

Title: 000220461
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133420
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H8N2O2
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: -454.758689149 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6405 5.6647 0.7799 7.3642

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3650 -53.6450 -52.1807 2.9202 -2.4432 -0.8129

JOB |

Energies

Energy Value Units
SCF Done: -454.758717953 Eh
Zero-point correction 0.135083 Eh
Thermal correction to Energy 0.143575 Eh
Thermal correction to Enthalpy 0.144519 Eh
Thermal correction to Gibbs Free Energy 0.101238 Eh
Sum of electronic and zero-point Energies -454.623635 Eh
Sum of electronic and thermal Energies -454.615143 Eh
Sum of electronic and thermal Enthalpies -454.614199 Eh
Sum of electronic and thermal Free Energies -454.657480 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4360 5.7564 1.1901 7.3641

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.9997 -53.0679 -52.2295 2.1553 -1.4798 -1.6507

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