GENERAL INFO

Title: 000157741
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94876
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 14 N 3 O 1
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -475.578552969 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.1091 -0.3389 0.9829 10.1624

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.5330 -49.4132 -51.7903 -1.7534 3.2185 0.4150

JOB |

Energies

Energy Value Units
SCF Done: -475.578447400 Eh
Zero-point correction 0.209180 Eh
Thermal correction to Energy 0.219514 Eh
Thermal correction to Enthalpy 0.220458 Eh
Thermal correction to Gibbs Free Energy 0.174021 Eh
Sum of electronic and zero-point Energies -475.369268 Eh
Sum of electronic and thermal Energies -475.358933 Eh
Sum of electronic and thermal Enthalpies -475.357989 Eh
Sum of electronic and thermal Free Energies -475.404426 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.5897 0.1048 0.5841 9.6081

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.3024 -49.2897 -51.4310 -1.4951 -3.0800 -0.2241

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