GENERAL INFO

Title: 000000558
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8924
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 11 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: -624.394805386 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7647 1.3678 1.6212 5.2155

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.4493 -68.0751 -75.4198 -4.9362 0.9129 -10.7327

JOB |

Energies

Energy Value Units
SCF Done: -624.394797982 Eh
Zero-point correction 0.179436 Eh
Thermal correction to Energy 0.193151 Eh
Thermal correction to Enthalpy 0.194095 Eh
Thermal correction to Gibbs Free Energy 0.136603 Eh
Sum of electronic and zero-point Energies -624.215362 Eh
Sum of electronic and thermal Energies -624.201647 Eh
Sum of electronic and thermal Enthalpies -624.200703 Eh
Sum of electronic and thermal Free Energies -624.258195 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7667 -1.3115 1.6616 5.2156

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.9633 -66.2693 -77.4860 -4.8275 0.0912 9.6963

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