GENERAL INFO

Title: 000178032
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104834
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -628.605116389 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4847 -2.4593 0.1688 2.8777

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0471 -87.8290 -82.5602 -18.9487 -5.0792 -5.0576

JOB |

Energies

Energy Value Units
SCF Done: -628.605085386 Eh
Zero-point correction 0.241042 Eh
Thermal correction to Energy 0.254601 Eh
Thermal correction to Enthalpy 0.255545 Eh
Thermal correction to Gibbs Free Energy 0.199481 Eh
Sum of electronic and zero-point Energies -628.364043 Eh
Sum of electronic and thermal Energies -628.350484 Eh
Sum of electronic and thermal Enthalpies -628.349540 Eh
Sum of electronic and thermal Free Energies -628.405604 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2600 -2.5547 0.4102 2.8779

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8897 -92.2818 -81.6455 -18.8473 -2.8673 -4.3264

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