GENERAL INFO

Title: 000293123
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190825
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H15N3O3
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: -931.193370955 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8132 5.1247 -0.4066 6.4007

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0012 -95.0638 -120.3549 17.8774 -1.4052 -3.5045

JOB |

Energies

Energy Value Units
SCF Done: -931.193353349 Eh
Zero-point correction 0.270083 Eh
Thermal correction to Energy 0.289573 Eh
Thermal correction to Enthalpy 0.290517 Eh
Thermal correction to Gibbs Free Energy 0.221019 Eh
Sum of electronic and zero-point Energies -930.923270 Eh
Sum of electronic and thermal Energies -930.903780 Eh
Sum of electronic and thermal Enthalpies -930.902836 Eh
Sum of electronic and thermal Free Energies -930.972334 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9127 -5.0509 -0.3854 6.4008

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1860 -95.0360 -119.6836 17.1741 2.5332 6.0800

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