GENERAL INFO

Title: 000093951
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109300
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 13 N 4 O 3
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: -984.477707346 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4667 -2.6209 1.6580 4.6515

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.2984 -103.5193 -115.8692 12.5752 3.9126 -6.6640

JOB |

Energies

Energy Value Units
SCF Done: -984.477696016 Eh
Zero-point correction 0.251306 Eh
Thermal correction to Energy 0.271005 Eh
Thermal correction to Enthalpy 0.271949 Eh
Thermal correction to Gibbs Free Energy 0.200486 Eh
Sum of electronic and zero-point Energies -984.226390 Eh
Sum of electronic and thermal Energies -984.206691 Eh
Sum of electronic and thermal Enthalpies -984.205747 Eh
Sum of electronic and thermal Free Energies -984.277210 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4650 2.6521 -0.5623 4.3995

Quadrupole moment

XX YY ZZ XY XZ YZ
-19.5907 -102.6636 -118.9078 -4.7074 -5.8928 -2.0418

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