GENERAL INFO

Title: 000044450
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28735
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 17 N 3 O 3
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: -818.217336354 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9498 -0.9120 2.9563 5.8371

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.8272 -90.2666 -102.8475 -1.0172 -0.9021 5.1154

JOB |

Energies

Energy Value Units
SCF Done: -818.217326867 Eh
Zero-point correction 0.275837 Eh
Thermal correction to Energy 0.294143 Eh
Thermal correction to Enthalpy 0.295087 Eh
Thermal correction to Gibbs Free Energy 0.225355 Eh
Sum of electronic and zero-point Energies -817.941490 Eh
Sum of electronic and thermal Energies -817.923184 Eh
Sum of electronic and thermal Enthalpies -817.922240 Eh
Sum of electronic and thermal Free Energies -817.991971 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0579 0.9036 -2.7700 5.8371

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8467 -90.6250 -102.5456 0.0557 3.0814 5.4862

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