GENERAL INFO

Title: 000153545
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98184
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 13 N 3 O 2
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: -550.410198987 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2045 0.0206 0.2170 2.2152

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5531 -74.5681 -67.3978 7.9935 4.5698 -4.1386

JOB |

Energies

Energy Value Units
SCF Done: -550.410228096 Eh
Zero-point correction 0.196845 Eh
Thermal correction to Energy 0.210030 Eh
Thermal correction to Enthalpy 0.210974 Eh
Thermal correction to Gibbs Free Energy 0.156033 Eh
Sum of electronic and zero-point Energies -550.213383 Eh
Sum of electronic and thermal Energies -550.200199 Eh
Sum of electronic and thermal Enthalpies -550.199254 Eh
Sum of electronic and thermal Free Energies -550.254195 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2062 -0.0546 0.1927 2.2153

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2676 -74.4850 -68.0199 7.3245 4.8137 -4.7550

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