GENERAL INFO

Title: 000107245
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85289
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 15 N 3 O 2
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: -665.721226284 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5353 -3.5332 -2.4006 4.5392

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4002 -104.6862 -81.0448 -13.2734 -10.1673 5.9422

JOB |

Energies

Energy Value Units
SCF Done: -665.721218831 Eh
Zero-point correction 0.235089 Eh
Thermal correction to Energy 0.251647 Eh
Thermal correction to Enthalpy 0.252591 Eh
Thermal correction to Gibbs Free Energy 0.188146 Eh
Sum of electronic and zero-point Energies -665.486130 Eh
Sum of electronic and thermal Energies -665.469572 Eh
Sum of electronic and thermal Enthalpies -665.468628 Eh
Sum of electronic and thermal Free Energies -665.533073 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6311 1.4127 2.3293 4.5394

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0374 -124.8883 -80.3236 4.7188 9.7166 1.9909

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