GENERAL INFO

Title: 000298947
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188460
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H13N3O3
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: -891.903783826 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3603 -1.0263 -0.4740 5.4782

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.7195 -109.6867 -111.2193 0.4740 2.2069 0.4147

JOB |

Energies

Energy Value Units
SCF Done: -891.903772309 Eh
Zero-point correction 0.240974 Eh
Thermal correction to Energy 0.257937 Eh
Thermal correction to Enthalpy 0.258881 Eh
Thermal correction to Gibbs Free Energy 0.194688 Eh
Sum of electronic and zero-point Energies -891.662798 Eh
Sum of electronic and thermal Energies -891.645835 Eh
Sum of electronic and thermal Enthalpies -891.644891 Eh
Sum of electronic and thermal Free Energies -891.709084 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3896 0.1723 -0.9655 5.4781

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.4180 -111.0469 -109.9987 -2.2090 -1.3595 -0.7273

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