GENERAL INFO

Title: 000187561
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111480
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 17 N 3 O 5
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: -1044.70422669 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5382 -4.2067 1.4224 4.6995

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.8083 -136.0615 -142.7719 -10.4790 2.3308 12.8823

JOB |

Energies

Energy Value Units
SCF Done: -1044.70419673 Eh
Zero-point correction 0.293198 Eh
Thermal correction to Energy 0.315267 Eh
Thermal correction to Enthalpy 0.316211 Eh
Thermal correction to Gibbs Free Energy 0.239007 Eh
Sum of electronic and zero-point Energies -1044.410999 Eh
Sum of electronic and thermal Energies -1044.388930 Eh
Sum of electronic and thermal Enthalpies -1044.387985 Eh
Sum of electronic and thermal Free Energies -1044.465189 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2604 -3.7958 -1.6023 4.6995

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4229 -153.9740 -127.2925 -6.1037 7.6039 -1.9581

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