GENERAL INFO

Title: 000276413
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177586
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: -741.656207303 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4094 4.3639 -0.0178 4.5859

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5707 -99.7091 -102.5333 20.8648 -9.6873 1.2596

JOB |

Energies

Energy Value Units
SCF Done: -741.656167053 Eh
Zero-point correction 0.233683 Eh
Thermal correction to Energy 0.249354 Eh
Thermal correction to Enthalpy 0.250299 Eh
Thermal correction to Gibbs Free Energy 0.189104 Eh
Sum of electronic and zero-point Energies -741.422484 Eh
Sum of electronic and thermal Energies -741.406813 Eh
Sum of electronic and thermal Enthalpies -741.405869 Eh
Sum of electronic and thermal Free Energies -741.467063 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3535 4.3027 0.8290 4.5861

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7606 -100.0257 -103.1413 -18.6566 -13.3895 -1.0742

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