GENERAL INFO

Title: 000133782
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68156
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1005.49168164 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7872 -1.9020 -5.4746 10.5263

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7871 -102.5174 -98.6820 5.5229 13.1048 1.2798

JOB |

Energies

Energy Value Units
SCF Done: -1005.49162189 Eh
Zero-point correction 0.263838 Eh
Thermal correction to Energy 0.282355 Eh
Thermal correction to Enthalpy 0.283299 Eh
Thermal correction to Gibbs Free Energy 0.215257 Eh
Sum of electronic and zero-point Energies -1005.227784 Eh
Sum of electronic and thermal Energies -1005.209267 Eh
Sum of electronic and thermal Enthalpies -1005.208323 Eh
Sum of electronic and thermal Free Energies -1005.276365 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.3970 -2.3006 -3.5770 10.3146

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.0658 -102.3433 -102.4968 -3.5679 -6.6268 0.5783

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