GENERAL INFO

Title: 000045662
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31682
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: -629.105092958 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.5946 -6.4494 -0.0150 11.5608

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.2224 -59.8169 -81.3782 -11.6835 -0.0705 0.0736

JOB |

Energies

Energy Value Units
SCF Done: -629.105092556 Eh
Zero-point correction 0.255221 Eh
Thermal correction to Energy 0.269592 Eh
Thermal correction to Enthalpy 0.270537 Eh
Thermal correction to Gibbs Free Energy 0.214338 Eh
Sum of electronic and zero-point Energies -628.849872 Eh
Sum of electronic and thermal Energies -628.835500 Eh
Sum of electronic and thermal Enthalpies -628.834556 Eh
Sum of electronic and thermal Free Energies -628.890755 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.2516 -6.0790 0.0003 11.0700

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.5196 -60.8317 -81.3784 12.8328 0.0009 0.0011

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