GENERAL INFO

Title: 000036128
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23981
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 17 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: -629.847035490 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0958 -1.4969 2.0272 3.2776

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1454 -83.8504 -89.8830 -5.7928 12.2113 2.8425

JOB |

Energies

Energy Value Units
SCF Done: -629.846935961 Eh
Zero-point correction 0.263506 Eh
Thermal correction to Energy 0.277008 Eh
Thermal correction to Enthalpy 0.277952 Eh
Thermal correction to Gibbs Free Energy 0.220480 Eh
Sum of electronic and zero-point Energies -629.583430 Eh
Sum of electronic and thermal Energies -629.569928 Eh
Sum of electronic and thermal Enthalpies -629.568984 Eh
Sum of electronic and thermal Free Energies -629.626456 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0273 1.7709 1.8694 3.2773

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8336 -84.7888 -89.9389 -7.5186 -11.4175 -3.9374

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