GENERAL INFO

Title: 000266675
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165735
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H19N3O6
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: -1158.90597810 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3151 0.5006 -0.4696 8.3434

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.3436 -146.8716 -138.9999 7.9347 -6.7582 -9.5863

JOB |

Energies

Energy Value Units
SCF Done: -1158.90602050 Eh
Zero-point correction 0.328025 Eh
Thermal correction to Energy 0.350351 Eh
Thermal correction to Enthalpy 0.351296 Eh
Thermal correction to Gibbs Free Energy 0.274486 Eh
Sum of electronic and zero-point Energies -1158.577995 Eh
Sum of electronic and thermal Energies -1158.555669 Eh
Sum of electronic and thermal Enthalpies -1158.554725 Eh
Sum of electronic and thermal Free Energies -1158.631535 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.3414 -0.1757 -0.0354 8.3433

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.5260 -152.7143 -131.8086 1.6252 6.9099 -3.5860

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