GENERAL INFO

Title: 000264640
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162631
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H13N3O
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: -475.289622738 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4671 -5.8905 2.0666 6.2599

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.0964 -61.9516 -63.1504 11.8021 -5.4966 0.3117

JOB |

Energies

Energy Value Units
SCF Done: -475.289596563 Eh
Zero-point correction 0.192736 Eh
Thermal correction to Energy 0.205333 Eh
Thermal correction to Enthalpy 0.206277 Eh
Thermal correction to Gibbs Free Energy 0.152603 Eh
Sum of electronic and zero-point Energies -475.096860 Eh
Sum of electronic and thermal Energies -475.084264 Eh
Sum of electronic and thermal Enthalpies -475.083320 Eh
Sum of electronic and thermal Free Energies -475.136993 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3511 6.1504 1.1106 6.2597

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.7131 -63.1547 -62.8249 12.4006 3.9010 -0.2392

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