GENERAL INFO

Title: 000096812
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63977
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 N 3 O 6
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: -1080.43203782 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1330 -4.5449 -0.0143 9.3167

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.0574 -142.0965 -120.1407 -12.4941 -0.1023 -0.0327

JOB |

Energies

Energy Value Units
SCF Done: -1080.43203540 Eh
Zero-point correction 0.271334 Eh
Thermal correction to Energy 0.292044 Eh
Thermal correction to Enthalpy 0.292988 Eh
Thermal correction to Gibbs Free Energy 0.217357 Eh
Sum of electronic and zero-point Energies -1080.160701 Eh
Sum of electronic and thermal Energies -1080.139991 Eh
Sum of electronic and thermal Enthalpies -1080.139047 Eh
Sum of electronic and thermal Free Energies -1080.214678 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1620 -4.4924 0.0144 9.3167

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.5595 -142.2103 -120.1411 11.9379 -0.1164 0.0883

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