GENERAL INFO

Title: 000045664
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31678
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 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: -629.109725687 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2997 3.6139 0.0118 9.0524

Quadrupole moment

XX YY ZZ XY XZ YZ
-1.9585 -68.4913 -81.4448 19.7416 0.0434 0.0359

JOB |

Energies

Energy Value Units
SCF Done: -629.109722645 Eh
Zero-point correction 0.255241 Eh
Thermal correction to Energy 0.269588 Eh
Thermal correction to Enthalpy 0.270532 Eh
Thermal correction to Gibbs Free Energy 0.214352 Eh
Sum of electronic and zero-point Energies -628.854481 Eh
Sum of electronic and thermal Energies -628.840135 Eh
Sum of electronic and thermal Enthalpies -628.839190 Eh
Sum of electronic and thermal Free Energies -628.895371 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8867 -3.8053 0.0000 8.7567

Quadrupole moment

XX YY ZZ XY XZ YZ
-2.3034 -69.2440 -81.4446 18.5839 0.0021 -0.0012

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