GENERAL INFO

Title: 000274105
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170131
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H13N3O
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: -741.651003813 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7506 0.9176 0.4761 2.9384

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2017 -106.1523 -101.0845 -4.1209 -2.0141 -2.3576

JOB |

Energies

Energy Value Units
SCF Done: -741.651014267 Eh
Zero-point correction 0.234181 Eh
Thermal correction to Energy 0.249631 Eh
Thermal correction to Enthalpy 0.250575 Eh
Thermal correction to Gibbs Free Energy 0.189462 Eh
Sum of electronic and zero-point Energies -741.416833 Eh
Sum of electronic and thermal Energies -741.401383 Eh
Sum of electronic and thermal Enthalpies -741.400439 Eh
Sum of electronic and thermal Free Energies -741.461553 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6163 1.3356 -0.0464 2.9379

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0577 -106.1531 -100.1556 -6.5108 0.2881 -0.1578

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