GENERAL INFO

Title: 000190092
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116654
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 19 N 3 O 4
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: -894.576295849 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5082 0.2340 -0.7036 3.5857

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4890 -107.7342 -115.0219 -4.6224 -4.9418 -13.4741

JOB |

Energies

Energy Value Units
SCF Done: -894.576221053 Eh
Zero-point correction 0.302433 Eh
Thermal correction to Energy 0.321881 Eh
Thermal correction to Enthalpy 0.322826 Eh
Thermal correction to Gibbs Free Energy 0.251499 Eh
Sum of electronic and zero-point Energies -894.273788 Eh
Sum of electronic and thermal Energies -894.254340 Eh
Sum of electronic and thermal Enthalpies -894.253395 Eh
Sum of electronic and thermal Free Energies -894.324722 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5303 0.3520 -0.5231 3.5862

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9731 -115.0860 -108.7926 -3.8177 4.1034 13.8802

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