GENERAL INFO

Title: 000206959
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123754
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H11N3O2
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: -549.248930604 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3880 -0.8965 -2.3131 3.4434

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.0242 -61.5861 -65.4454 7.6913 2.9122 2.9752

JOB |

Energies

Energy Value Units
SCF Done: -549.248912474 Eh
Zero-point correction 0.177960 Eh
Thermal correction to Energy 0.189724 Eh
Thermal correction to Enthalpy 0.190668 Eh
Thermal correction to Gibbs Free Energy 0.138829 Eh
Sum of electronic and zero-point Energies -549.070952 Eh
Sum of electronic and thermal Energies -549.059189 Eh
Sum of electronic and thermal Enthalpies -549.058245 Eh
Sum of electronic and thermal Free Energies -549.110083 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2869 -0.9234 2.4029 3.4434

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.6618 -62.1248 -65.5867 -7.7223 2.9995 -2.6483

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